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Diplacin
4,4'-[1,3-phenylenebis(oxy-2,1-ethanediyl)]bis[1-hydroxy-7-(hydroxymethyl)hexahydro-1H-pyrrolizinium] dichloride |
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ID: BBC/479 CAS:19918-85-5 Supplier:Aronis SMILES:[Cl-].[Cl-].OC1C2[N+](CCC2CO)(CC1)CCOc1cc(OCC[N+]23C(C(CC2)CO)C(O)CC3)ccc1 159876 FORMULA: C26H42Cl2N2O6
MASS: 549.5275
EXACT MASS: 548.2419924
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 O 4 O 5 O 6
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Cl 1 0.0000
Cl 2 6.1420 0.0000
O 3 7.9112 5.3315 0.0000
O 4 3.2362 9.3487 10.2312 0.0000
O 5 10.2168 5.3639 3.5016 13.0007 0.0000
O 6 5.6557 10.9401 10.0178 3.5022 13.3025 0.0000
O 7 4.7308 1.6255 4.7645 7.8708 5.8522 9.3209
O 8 2.3071 5.0819 5.6561 4.7719 8.2313 5.8582
N 9 6.8938 2.7872 2.5818 9.7600 3.3317 10.4388
N 10 2.5182 7.6826 7.7272 2.5827 10.6699 3.3317
C 11 7.6084 3.7601 1.7763 10.3285 2.6766 10.7026
C 12 2.9813 8.5806 8.7052 1.7773 11.6698 2.6766
C 13 8.4866 3.9990 2.4021 11.2789 1.7320 11.7026
C 14 3.9402 9.2867 8.8800 2.3983 12.0071 1.7335
C 15 7.4333 2.3844 3.3839 10.4275 3.0608 11.3104
C 16 3.3746 7.9122 7.2700 3.3789 10.3938 3.0603
C 17 6.0069 2.9216 2.5788 8.8007 4.2224 9.4492
C 18 1.5247 7.0075 7.7026 2.5799 10.4211 4.2221
C 19 7.2638 4.3345 1.0000 9.7894 3.3902 9.9129
C 20 2.5337 8.5225 9.2353 0.9961 12.0270 3.3942
C 21 8.3903 3.2816 3.3010 11.3351 2.0885 12.0507
C 22 4.1371 8.9126 8.0367 3.3035 11.2548 2.0890
C 23 6.2701 3.9157 1.7763 8.8209 4.2509 9.0932
C 24 1.5404 7.5821 8.6643 1.7767 11.2941 4.2510
C 25 6.2618 1.8498 3.4831 9.2679 4.1217 10.2668
C 26 2.4071 6.8131 6.7556 3.4902 9.6700 4.1275
C 27 9.3879 4.9713 2.5170 12.0956 1.0000 12.3158
C 28 4.7491 10.2698 9.8091 2.5128 12.9793 1.0041
C 29 5.2686 2.0064 3.7687 8.2694 5.0325 9.3526
C 30 1.6941 5.9524 6.5623 3.7761 9.2246 5.0379
C 31 3.7319 2.4994 5.2699 6.8874 6.7518 8.4819
C 32 2.3235 4.2236 5.6936 5.2771 7.8956 6.7574
C 33 3.2941 3.3518 4.9342 6.2737 6.9284 7.5893
C 34 3.3985 2.8042 6.2664 6.6334 7.5835 8.6227
C 35 1.7382 4.4108 6.6268 4.9410 8.6175 6.9333
C 36 2.4692 3.8036 6.8804 5.7001 8.4762 7.9003
O 7 O 8 N 9 N 10 C 11 C 12
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O 7 0.0000
O 8 3.4641 0.0000
N 9 2.6393 4.9966 0.0000
N 10 6.0828 2.6458 7.5471 0.0000
C 11 3.5989 5.5635 1.0000 7.9966 0.0000
C 12 7.0000 3.6055 8.5412 1.0000 8.9966 0.0000
C 13 4.2140 6.5074 1.6180 8.9772 0.9999 9.9770
C 14 7.6787 4.2207 8.9939 1.6176 9.3567 0.9968
C 15 2.8411 5.7149 1.0000 8.3238 1.6181 9.3068
C 16 6.2878 2.8454 7.4168 0.9939 7.7493 1.6123
C 17 2.1899 4.0299 0.9941 6.5583 1.6118 7.5539
C 18 5.4514 2.1963 7.1918 0.9935 7.7486 1.6116
C 19 3.7987 5.0867 1.6117 7.3659 0.9941 8.3615
C 20 7.0041 3.8088 8.8048 1.6175 9.3524 1.0002
C 21 3.8396 6.5881 1.6180 9.1593 1.6180 10.1514
C 22 7.2880 3.8451 8.3517 1.6190 8.6354 1.6194
C 23 3.0659 4.0989 1.6094 6.4300 1.6094 7.4289
C 24 6.0945 3.0727 8.0237 1.6097 8.6323 1.6096
C 25 1.7320 4.5826 0.9932 7.2111 1.9932 8.1853
C 26 5.1962 1.7321 6.5549 1.0000 6.9966 2.0000
C 27 5.2070 7.3378 2.5876 9.7285 1.7820 10.7275
C 28 8.6666 5.2139 9.9886 2.5877 10.3367 1.7805
C 29 1.0000 3.6055 1.7262 6.2450 2.6393 7.2111
C 30 4.3590 1.0001 5.9966 1.7320 6.5533 2.6457
C 31 1.0001 2.6457 3.4582 5.1961 4.3527 6.0827
C 32 2.6458 1.0000 4.5781 3.4641 5.2864 4.3589
C 33 1.7321 1.7320 3.6009 4.3589 4.3535 5.2915
C 34 1.7321 2.9999 4.3527 5.2915 5.2851 6.0827
C 35 3.0000 1.7320 5.2864 3.6055 6.0772 4.3589
C 36 2.6458 2.6457 5.1903 4.5826 6.0766 5.2915
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 10.3514 0.0000
C 15 1.6181 9.8173 0.0000
C 16 8.7460 1.6174 8.2664 0.0000
C 17 2.4907 7.9998 1.8972 6.4235 0.0000
C 18 8.7003 2.4889 7.8889 1.8911 6.2260 0.0000
C 19 1.8972 8.6437 2.4907 7.0269 1.6095 7.2217
C 20 10.3090 1.8986 9.4967 2.4908 7.8379 1.6130
C 21 1.0000 10.6119 1.0001 9.0339 2.6121 8.7780
C 22 9.6349 1.0057 9.2215 1.0008 7.3613 2.6124
C 23 2.6094 7.7581 2.6094 6.1472 0.9941 6.2473
C 24 9.5658 2.6064 8.6662 2.6036 7.0782 0.9951
C 25 2.4909 8.7325 1.1715 7.2098 1.1701 6.7409
C 26 7.9776 2.4979 7.3454 1.1730 5.5644 1.1733
C 27 1.0000 11.0403 2.5876 9.4247 3.3832 9.5164
C 28 11.3332 1.0001 10.8163 2.5874 8.9945 3.3819
C 29 3.3397 7.7868 2.1688 6.2923 1.1911 5.7489
C 30 7.5031 3.3452 6.7076 2.1697 5.0289 1.1974
C 31 5.0703 6.8073 3.7952 5.4907 2.8009 4.5086
C 32 6.1646 5.0760 5.1670 3.7984 3.6834 2.8073
C 33 5.2012 5.9488 4.1673 4.5625 2.7419 3.7776
C 34 5.9424 6.9042 4.5576 5.7525 3.7712 4.4716
C 35 6.8997 5.2052 5.7503 4.1680 4.4659 2.7475
C 36 6.8016 6.1681 5.4866 5.1676 4.5024 3.6886
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 8.7998 0.0000
C 21 2.6120 10.3903 0.0000
C 22 7.8705 2.6196 9.9650 0.0000
C 23 0.9940 7.8345 3.0686 7.0267 0.0000
C 24 8.1496 0.9934 9.5848 3.0701 7.1664 0.0000
C 25 2.4851 8.3444 2.1442 8.1820 2.1377 7.5028
C 26 6.3716 2.4964 8.1691 2.1493 5.4316 2.1427
C 27 2.4042 11.1151 1.7819 10.2746 3.2987 10.4091
C 28 9.6067 2.4046 11.6066 1.7865 8.7342 3.2961
C 29 2.7990 7.3494 3.1234 7.2765 2.1008 6.5033
C 30 6.0444 2.8091 7.5870 3.1283 5.0641 2.1074
C 31 4.3692 6.0367 4.7855 6.4897 3.4991 5.1129
C 32 4.9811 4.3780 6.1018 4.7908 3.9930 3.5059
C 33 4.1416 5.3649 5.1062 5.5632 3.1781 4.5046
C 34 5.3559 5.8724 5.5577 6.7294 4.4978 4.8981
C 35 5.8658 4.1485 6.7244 5.1107 4.8919 3.1846
C 36 6.0286 4.9869 6.4843 6.1062 5.1062 3.9989
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 6.2450 0.0000
C 27 3.4887 8.7298 0.0000
C 28 9.7327 3.4960 12.0075 0.0000
C 29 1.0000 5.2915 4.3136 8.7863 0.0000
C 30 5.5678 1.0000 8.3235 4.3195 4.5826 0.0000
C 31 2.6458 4.3589 6.0456 7.7835 1.7321 3.4641
C 32 4.0000 2.6458 7.0650 6.0516 3.0000 1.7321
C 33 3.0000 3.4641 6.1220 6.9388 2.0000 2.6458
C 34 3.4641 4.5826 6.9322 7.8418 2.6458 3.6055
C 35 4.5826 3.0000 7.8371 6.1264 3.6056 2.0000
C 36 4.3589 4.0000 7.7776 7.0689 3.4641 3.0000
C 31 C 32 C 33 C 34 C 35 C 36
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C 31 0.0000
C 32 1.7320 0.0000
C 33 1.0000 1.0000 0.0000
C 34 1.0000 2.0000 1.7320 0.0000
C 35 2.0000 1.0000 1.7320 1.7320 0.0000
C 36 1.7320 1.7320 2.0000 1.0000 1.0000 0.0000
ATOMIC CHARGES
Cl 1 0.0000000000
Cl 2 0.0000000000
O 3 -0.2167918032
O 4 -0.2167918032
O 5 -0.2201987793
O 6 -0.2201987793
O 7 -0.4689606940
O 8 -0.4689606940
N 9 0.2977271497
N 10 0.2977271497
C 11 0.0920162752
C 12 0.0920162752
C 13 0.0909500181
C 14 0.0909500181
C 15 0.1087309846
C 16 0.1087309846
C 17 0.1113258543
C 18 0.1113258543
C 19 0.2067614661
C 20 0.2067614661
C 21 0.0694303812
C 22 0.0694303812
C 23 0.0997806101
C 24 0.0997806101
C 25 0.1564481763
C 26 0.1564481763
C 27 0.1880121333
C 28 0.1880121333
C 29 0.2657784617
C 30 0.2657784617
C 31 0.1418939353
C 32 0.1418939353
C 33 0.0737515294
C 34 0.0371077689
C 35 0.0371077689
C 36 0.0062245938
BOND ANGLES
31 7 29 Car O3 C3 119.998
29 7 31 C3 O3 Car 119.998
7 31 33 O3 Car Car 120.001
7 31 34 O3 Car Car 119.998
32 8 30 Car O3 C3 120.001
30 8 32 C3 O3 Car 120.001
8 32 33 O3 Car Car 119.999
8 32 35 O3 Car Car 120.001
15 9 11 C3 N3+ C3 108.006
9 11 13 N3+ C3 C3 108.000
9 11 19 N3+ C3 C3 107.850
17 9 11 C3 N3+ C3 107.855
9 11 13 N3+ C3 C3 108.000
9 11 19 N3+ C3 C3 107.850
25 9 11 C3 N3+ C3 179.974
9 11 13 N3+ C3 C3 108.000
9 11 19 N3+ C3 C3 107.850
11 9 15 C3 N3+ C3 108.006
9 15 21 N3+ C3 C3 107.992
17 9 15 C3 N3+ C3 144.139
9 15 21 N3+ C3 C3 107.992
25 9 15 C3 N3+ C3 71.994
9 15 21 N3+ C3 C3 107.992
11 9 17 C3 N3+ C3 107.855
9 17 23 N3+ C3 C3 108.092
15 9 17 C3 N3+ C3 144.139
9 17 23 N3+ C3 C3 108.092
25 9 17 C3 N3+ C3 72.145
9 17 23 N3+ C3 C3 108.092
11 9 25 C3 N3+ C3 179.974
9 25 29 N3+ C3 C3 120.001
15 9 25 C3 N3+ C3 71.994
9 25 29 N3+ C3 C3 120.001
17 9 25 C3 N3+ C3 72.145
9 25 29 N3+ C3 C3 120.001
16 10 12 C3 N3+ C3 107.927
10 12 14 N3+ C3 C3 108.208
10 12 20 N3+ C3 C3 107.928
18 10 12 C3 N3+ C3 107.888
10 12 14 N3+ C3 C3 108.208
10 12 20 N3+ C3 C3 107.928
26 10 12 C3 N3+ C3 179.974
10 12 14 N3+ C3 C3 108.208
10 12 20 N3+ C3 C3 107.928
12 10 16 C3 N3+ C3 107.927
10 16 22 N3+ C3 C3 108.511
18 10 16 C3 N3+ C3 144.186
10 16 22 N3+ C3 C3 108.511
26 10 16 C3 N3+ C3 72.073
10 16 22 N3+ C3 C3 108.511
12 10 18 C3 N3+ C3 107.888
10 18 24 N3+ C3 C3 108.089
16 10 18 C3 N3+ C3 144.186
10 18 24 N3+ C3 C3 108.089
26 10 18 C3 N3+ C3 72.112
10 18 24 N3+ C3 C3 108.089
12 10 26 C3 N3+ C3 179.974
10 26 30 N3+ C3 C3 119.999
16 10 26 C3 N3+ C3 72.073
10 26 30 N3+ C3 C3 119.999
18 10 26 C3 N3+ C3 72.112
10 26 30 N3+ C3 C3 119.999
19 11 13 C3 C3 C3 144.150
11 13 21 C3 C3 C3 108.001
11 13 27 C3 C3 C3 126.006
13 11 19 C3 C3 C3 144.150
11 19 23 C3 C3 C3 108.101
20 12 14 C3 C3 C3 143.864
12 14 22 C3 C3 C3 107.933
12 14 28 C3 C3 C3 126.158
14 12 20 C3 C3 C3 143.864
12 20 24 C3 C3 C3 107.676
27 13 21 C3 C3 C3 125.993
21 13 27 C3 C3 C3 125.993
28 14 22 C3 C3 C3 125.909
22 14 28 C3 C3 C3 125.909
34 31 33 Car Car Car 120.001
33 31 34 Car Car Car 120.001
31 34 36 Car Car Car 120.001
35 32 33 Car Car Car 120.001
33 32 35 Car Car Car 120.001
32 35 36 Car Car Car 120.001
TORSION ANGLES
31 7 29 25 179.974
29 7 31 33 0.026
29 7 31 34 179.974
32 8 30 26 179.974
30 8 32 33 179.974
30 8 32 35 0.026
15 9 11 13 0.026
15 9 11 19 179.974
17 9 11 13 179.974
17 9 11 19 0.026
25 9 11 13 180.000
25 9 11 19 180.000
11 9 15 21 0.026
17 9 15 21 179.974
25 9 15 21 179.974
11 9 17 23 0.026
15 9 17 23 179.974
25 9 17 23 179.974
11 9 25 29 180.000
15 9 25 29 179.974
17 9 25 29 0.026
16 10 12 14 0.026
16 10 12 20 179.974
18 10 12 14 179.974
18 10 12 20 0.026
26 10 12 14 179.974
26 10 12 20 0.026
12 10 16 22 0.026
18 10 16 22 179.974
26 10 16 22 179.974
12 10 18 24 0.026
16 10 18 24 179.974
26 10 18 24 179.974
12 10 26 30 0.026
16 10 26 30 179.974
18 10 26 30 0.026
9 11 13 21 0.026
9 11 13 27 179.974
19 11 13 21 179.974
19 11 13 27 0.026
9 11 19 3 179.974
9 11 19 23 0.026
13 11 19 3 0.026
13 11 19 23 179.974
10 12 14 22 0.026
10 12 14 28 179.974
20 12 14 22 179.974
20 12 14 28 0.026
10 12 20 4 179.974
10 12 20 24 0.026
14 12 20 4 0.026
14 12 20 24 179.974
11 13 21 15 0.026
27 13 21 15 179.974
11 13 27 5 179.974
21 13 27 5 0.026
12 14 22 16 0.026
28 14 22 16 179.974
12 14 28 6 179.974
22 14 28 6 0.026
9 15 21 13 0.026
10 16 22 14 0.026
9 17 23 19 0.026
10 18 24 20 0.026
3 19 23 17 179.974
11 19 23 17 0.026
4 20 24 18 179.974
12 20 24 18 0.026
9 25 29 7 179.974
10 26 30 8 179.974
7 31 33 32 179.974
34 31 33 32 0.026
7 31 34 36 179.974
33 31 34 36 0.026
8 32 33 31 179.974
35 32 33 31 0.026
8 32 35 36 179.974
33 32 35 36 0.026
31 34 36 35 0.026
32 35 36 34 0.026
CHIRAL ATOMS
N 9 is chiral: counterclockwise
N 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 14 is chiral: counterclockwise
C 19 is chiral: counterclockwise
C 20 is chiral: counterclockwise
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