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3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane iodide |
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ID: BBC/529 Supplier:Aronis SMILES:C12CC(CC(CC1)[N+]2(C)C)OC(=O)C(CC)(c1ccccc1)CO.[I-] FORMULA: C20H30INO3
MASS: 459.3616
EXACT MASS: 459.1270418
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7496 0.0000
C 3 1.2720 0.6270 0.0000
C 4 1.5864 1.2112 0.7317 0.0000
C 5 1.5674 1.5574 1.3355 0.7640 0.0000
C 6 1.2308 1.5935 1.6760 1.3835 0.7756 0.0000
C 7 0.6484 1.2848 1.6379 1.6724 1.3424 0.7338
O 8 2.0012 1.2598 0.8232 1.3053 2.0446 2.4879
C 9 2.2709 1.5557 1.4249 2.0630 2.7529 3.0609
C 10 1.9809 1.4362 1.6453 2.3745 2.9284 3.0274
O 11 3.0958 2.3776 2.1792 2.7332 3.4676 3.8469
C 12 1.3870 1.1422 1.6367 2.3261 2.6870 2.5778
C 13 2.7925 2.2511 2.3905 3.1013 3.7079 3.8442
C 14 2.3881 2.0425 2.3906 3.1207 3.5960 3.5632
C 15 3.2031 2.8021 3.0648 3.7935 4.3340 4.3583
C 16 4.0176 3.5867 3.7959 4.5143 5.0955 5.1589
C 17 4.4227 3.8853 3.9686 4.6475 5.3021 5.4788
C 18 4.1299 3.5036 3.4692 4.0967 4.7984 5.0738
C 19 3.3441 2.6969 2.6523 3.2886 3.9830 4.2592
O 20 2.4422 2.3469 2.8369 3.5347 3.8729 3.6727
C 21 1.7367 1.8104 2.3854 3.0212 3.2476 2.9607
N 22 0.9170 1.1249 1.1956 1.0156 0.6765 0.4878
C 23 1.3435 1.1424 0.8485 0.3675 0.4881 1.0179
C 24 0.9430 0.5142 0.4060 0.7129 1.0794 1.2928
I 25 5.4089 4.6607 4.2750 4.5697 5.3266 5.9022
C 7 O 8 C 9 C 10 O 11 C 12
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C 7 0.0000
O 8 2.4450 0.0000
C 9 2.8405 0.8238 0.0000
C 10 2.6199 1.4278 0.8250 0.0000
O 11 3.6617 1.4279 0.8250 1.4290 0.0000
C 12 2.0301 1.8250 1.5266 0.8286 2.2391 0.0000
C 13 3.4352 1.9694 1.1625 0.8198 1.2413 1.5244
C 14 3.0319 2.2501 1.5929 0.8223 1.9775 1.0017
C 15 3.8492 2.7505 1.9669 1.4194 2.0153 1.8209
C 16 4.6647 3.3787 2.5594 2.1673 2.3606 2.6386
C 17 5.0681 3.4036 2.5922 2.4576 2.1376 3.1010
C 18 4.7559 2.8054 2.0456 2.1631 1.4282 2.9324
C 19 3.9607 2.0091 1.2304 1.4149 0.7353 2.2262
O 20 3.0331 2.8921 2.3438 1.5229 2.7988 1.2091
C 21 2.2889 2.6515 2.3133 1.5302 2.9531 0.8280
N 22 0.6956 2.0139 2.5731 2.5610 3.3605 2.1688
C 23 1.3350 1.5689 2.2648 2.4606 2.9861 2.2847
C 24 1.2382 1.2280 1.7718 1.8515 2.5543 1.6541
I 25 5.8976 3.4552 3.2101 3.8754 2.4485 4.6872
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.8277 0.0000
C 15 0.8208 0.8234 0.0000
C 16 1.4189 1.6425 0.8190 0.0000
C 17 1.6377 2.1737 1.4201 0.8207 0.0000
C 18 1.4146 2.1725 1.6396 1.4228 0.8241 0.0000
C 19 0.8152 1.6430 1.4193 1.6401 1.4215 0.8176
O 20 1.6388 0.8248 1.3128 2.0248 2.7270 2.8955
C 21 1.9958 1.2145 1.9489 2.7292 3.3589 3.3826
N 22 3.3740 3.1342 3.9155 4.7078 5.0050 4.5884
C 23 3.2296 3.1550 3.8737 4.6249 4.8168 4.3104
C 24 2.6416 2.5234 3.2546 4.0188 4.2541 3.8004
I 25 3.5034 4.3230 4.0707 3.9802 3.2908 2.5575
C 19 O 20 C 21 N 22 C 23 C 24
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C 19 0.0000
O 20 2.4499 0.0000
C 21 2.7908 0.7842 0.0000
N 22 3.7731 3.3108 2.6397 0.0000
C 23 3.4949 3.4876 2.9114 0.6579 0.0000
C 24 2.9831 2.8605 2.3144 0.8062 0.6347 0.0000
I 25 2.7004 5.1418 5.3895 5.4470 4.9107 4.6809
I 25
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I 25 0.0000
ATOMIC CHARGES
C 1 0.0624530934
C 2 0.0987921456
C 3 0.1802471310
C 4 0.0987921456
C 5 0.0624530934
C 6 0.0610878188
C 7 0.0610878188
O 8 -0.4515748168
C 9 0.3221786768
C 10 0.1387369381
O 11 -0.2496898590
C 12 0.0172864791
C 13 -0.0103014669
C 14 0.1965833654
C 15 -0.0036860061
C 16 -0.0003090824
C 17 -0.0000197445
C 18 -0.0003090824
C 19 -0.0036860061
O 20 -0.2194756320
C 21 0.0009825988
N 22 0.2980189184
C 23 0.1701757365
C 24 0.1701757365
I 25 0.0000000000
BOND ANGLES
13 10 12 Car C3 C3 135.256
10 12 21 C3 C3 C3 134.945
14 10 12 C3 C3 C3 74.715
10 12 21 C3 C3 C3 134.945
12 10 13 C3 C3 Car 135.256
10 13 15 C3 Car Car 119.807
14 10 13 C3 C3 Car 60.541
10 13 15 C3 Car Car 119.807
12 10 14 C3 C3 C3 74.715
10 14 20 C3 C3 O3 135.210
13 10 14 Car C3 C3 60.541
10 14 20 C3 C3 O3 135.210
4 3 8 C3 C3 O3 114.045
3 8 9 C3 O3 C2 119.801
22 1 2 N3+ C3 C3 84.268
1 2 3 C3 C3 C3 134.857
11 9 10 O2 C2 C3 120.005
9 10 12 C2 C3 C3 134.798
9 10 13 C2 C3 Car 89.946
9 10 14 C2 C3 C3 150.487
2 1 22 C3 C3 N3+ 84.268
1 22 5 C3 N3+ C3 159.015
1 22 23 C3 N3+ C3 116.127
1 22 24 C3 N3+ C3 65.994
23 22 5 C3 N3+ C3 42.888
22 5 6 N3+ C3 C3 38.502
24 22 5 C3 N3+ C3 93.021
22 5 6 N3+ C3 C3 38.502
5 22 23 C3 N3+ C3 42.888
24 22 23 C3 N3+ C3 50.133
10 9 11 C3 C2 O2 120.005
5 22 24 C3 N3+ C3 93.021
23 22 24 C3 N3+ C3 50.133
8 3 4 O3 C3 C3 114.045
3 4 5 C3 C3 C3 126.459
TORSION ANGLES
13 10 12 21 0.026
14 10 12 21 0.026
9 10 12 21 179.974
3 4 5 6 0.026
3 4 5 22 0.026
12 10 13 15 0.026
12 10 13 19 179.974
14 10 13 15 0.026
14 10 13 19 179.974
9 10 13 15 179.974
9 10 13 19 0.026
4 5 6 7 0.026
22 5 6 7 0.026
12 10 14 20 0.026
13 10 14 20 179.974
9 10 14 20 179.974
6 7 1 2 0.026
6 7 1 22 0.026
10 13 15 16 179.974
19 13 15 16 0.026
5 6 7 1 0.026
13 15 16 17 0.026
15 16 17 18 0.026
2 3 8 9 0.026
4 3 8 9 179.974
16 17 18 19 0.026
7 1 2 3 0.026
22 1 2 3 0.026
17 18 19 13 0.026
18 19 13 10 179.974
18 19 13 15 0.026
3 8 9 10 0.026
3 8 9 11 179.974
8 9 10 12 0.026
8 9 10 13 179.974
8 9 10 14 179.974
11 9 10 12 179.974
11 9 10 13 0.026
11 9 10 14 0.026
7 1 22 5 179.974
7 1 22 23 179.974
7 1 22 24 179.974
2 1 22 5 0.026
2 1 22 23 0.026
2 1 22 24 0.026
1 22 5 4 0.026
1 22 5 6 179.974
23 22 5 4 0.026
23 22 5 6 179.974
24 22 5 4 0.026
24 22 5 6 179.974
1 2 3 8 179.974
1 2 3 4 0.026
8 3 4 5 179.974
2 3 4 5 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 10 is chiral: counterclockwise
N 22 is chiral: counterclockwise
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