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Otilonium bromide |
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ID: B187357 CAS:26095-59-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(=O)(c1c(OCCCCCCC)cccc1)Nc1ccc(C(=O)OCC[N+](CC)(CC)C)cc1.[Br-] FORMULA: C28H41BrN2O4
MASS: 549.5401
EXACT MASS: 548.2249698
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8264 0.0000
N 3 0.8254 1.4334 0.0000
C 4 3.7739 4.5896 3.2968 0.0000
C 5 2.9710 3.7804 2.4756 0.8212 0.0000
N 6 6.5447 7.3338 5.9495 2.8583 3.5955 0.0000
O 7 0.8250 1.4271 1.4295 3.5858 2.8500 6.4346
C 8 1.4250 0.8250 1.6476 4.9443 4.1231 7.5623
O 9 4.1180 4.9443 3.7778 0.8250 1.4243 2.9715
Br 10 6.1463 6.8587 5.4257 3.0084 3.4803 1.6010
C 11 1.4250 2.1828 0.8233 2.4735 1.6523 5.1539
C 12 2.4735 3.2999 2.1861 1.4250 0.8233 4.2833
C 13 2.8542 3.5973 2.1811 1.4280 0.8292 3.7833
O 14 4.3654 5.1559 3.7831 0.8305 1.4333 2.1793
C 15 1.6466 2.4729 1.4316 2.1803 1.4292 5.0177
C 16 2.1819 2.8625 1.4292 2.1802 1.4316 4.5946
C 17 1.4252 0.8225 2.1818 5.1368 4.3541 7.9450
O 18 1.6417 1.4280 1.4213 4.5876 3.7787 7.0516
C 19 5.1499 5.9505 4.5940 1.4333 2.1843 1.4251
C 20 5.7718 6.5497 5.1519 2.1843 2.8583 0.8275
C 21 7.1989 7.9681 6.5585 3.6051 4.2958 0.8321
C 22 7.3398 8.1365 6.7637 3.6084 4.3759 0.8341
C 23 6.7505 7.5623 6.2306 2.9785 3.7819 0.8250
C 24 2.1727 1.4193 2.4683 5.7651 4.9439 8.3717
C 25 1.4280 1.6579 0.8208 3.7751 2.9733 6.2289
C 26 2.1802 2.4812 1.4243 3.5917 2.8580 5.7780
C 27 4.5824 5.1488 3.7699 2.9690 2.8538 3.6067
C 28 7.1500 7.8818 6.4518 3.7856 4.3720 1.4306
C 29 7.5690 8.3837 7.0606 3.7951 4.6048 1.4342
C 30 3.7713 4.3636 2.9658 2.4708 2.1807 3.7895
C 31 3.2932 3.7819 2.4678 2.9710 2.4750 4.6007
C 32 2.4699 2.9773 1.6445 2.8544 2.1835 4.9547
C 33 2.1723 1.4168 2.8501 5.9300 5.1368 8.7169
C 34 5.1387 5.7688 4.3531 2.8502 2.9673 2.8694
C 35 2.4704 1.6440 2.9722 6.2196 5.4047 8.9216
O 7 C 8 O 9 Br 10 C 11 C 12
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O 7 0.0000
C 8 2.1784 0.0000
O 9 3.7699 5.4028 0.0000
Br 10 6.2410 6.9171 3.5084 0.0000
C 11 1.6451 2.4708 2.9733 4.7237 0.0000
C 12 2.1769 3.7787 1.6445 4.2920 1.4337 0.0000
C 13 2.9682 3.7791 2.1821 3.2993 1.4292 1.4316
O 14 4.2833 5.4116 1.4321 2.1783 2.9790 2.1859
C 15 1.4208 2.9706 2.4714 4.8518 0.8292 0.8269
C 16 2.4720 2.9756 2.8559 3.9968 0.8269 1.6542
C 17 1.6399 1.4347 5.3915 7.5706 2.8501 3.7685
O 18 2.4667 0.8233 5.1450 6.2844 2.1762 3.5934
C 19 5.0125 6.2283 1.6538 1.9327 3.7831 2.8583
C 20 5.7083 6.7533 2.4750 1.2300 4.3669 3.5945
C 21 7.1458 8.1376 3.7856 1.5448 5.7865 5.0242
C 22 7.1942 8.3837 3.6056 2.2305 5.9615 5.0259
C 23 6.5405 7.8710 2.8583 2.4172 5.4135 4.3636
C 24 2.8463 0.8208 6.2161 7.6857 3.2916 4.5857
C 25 2.1807 1.4333 4.3599 5.5005 1.4243 2.8580
C 26 2.8538 2.1867 4.2823 4.8941 1.6458 2.9751
C 27 4.9361 5.0135 3.7753 2.2833 3.2911 3.5901
C 28 7.1918 7.9681 4.1262 1.0686 5.7250 5.1559
C 29 7.3357 8.7024 3.6084 2.9892 6.2421 5.1609
C 30 4.1128 4.2833 3.2958 2.7305 2.4678 2.8538
C 31 3.7715 3.5955 3.7769 3.5429 2.1770 2.9731
C 32 2.9673 2.8583 3.5923 4.1018 1.4243 2.4750
C 33 2.4611 1.6479 6.2064 8.2752 3.5831 4.5774
C 34 5.3933 5.7083 3.5890 1.4654 3.7699 3.7715
C 35 2.9680 1.4293 6.5883 8.3349 3.7750 4.9439
C 13 O 14 C 15 C 16 C 17 O 18
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C 13 0.0000
O 14 1.6538 0.0000
C 15 1.6523 2.8625 0.0000
C 16 0.8233 2.4771 1.4337 0.0000
C 17 4.2793 5.7682 2.9613 3.5934 0.0000
O 18 3.2978 4.9515 2.8529 2.4745 2.1842 0.0000
C 19 2.4771 0.8233 3.5982 3.3004 6.5384 5.7748
C 20 2.9761 1.4250 4.2875 3.7805 7.1827 6.2299
C 21 4.3775 2.8625 5.7250 5.1630 8.6138 7.5755
C 22 4.6063 2.9825 5.7853 5.4211 8.7300 7.8823
C 23 4.1299 2.4762 5.1529 4.9532 8.1133 7.4277
C 24 4.5890 6.2272 3.7705 3.7790 1.6500 1.4293
C 25 2.4714 4.1252 2.1821 1.6481 2.4804 0.8264
C 26 2.1797 3.7814 2.4750 1.4264 3.3036 1.4333
C 27 2.1742 2.4708 3.7747 2.4641 5.9398 4.2833
C 28 4.2958 2.9744 5.7824 5.0267 8.5750 7.3469
C 29 4.9640 3.3103 5.9603 5.7873 8.9216 8.2618
C 30 1.4222 2.1823 2.9703 1.6408 5.1438 3.5936
C 31 1.6458 2.8585 2.8559 1.4222 4.5899 2.8583
C 32 1.4264 2.9764 2.1821 0.8208 3.7782 2.1835
C 33 5.0064 6.5376 3.7632 4.2793 0.8212 2.4711
C 34 2.4641 2.1741 4.1165 2.9618 6.5348 5.0121
C 35 5.1490 6.7522 4.1169 4.3656 1.4342 2.1835
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 0.8212 0.0000
C 21 2.1861 1.4376 0.0000
C 22 2.1916 1.6616 0.8208 0.0000
C 23 1.6529 1.4352 1.4306 0.8341 0.0000
C 24 7.0452 7.5595 8.9348 9.1953 8.6896 0.0000
C 25 4.9485 5.4087 6.7637 7.0588 6.6013 2.1854
C 26 4.5928 4.9506 6.2421 6.6121 6.2325 2.8626
C 27 2.9731 2.8622 3.8017 4.3830 4.2973 5.7125
C 28 2.4724 1.6512 0.8250 1.6458 2.1823 8.7430
C 29 2.4870 2.1946 1.6458 0.8250 0.8341 9.5214
C 30 2.8585 2.9793 4.1444 4.6104 4.3748 5.0153
C 31 3.5967 3.7841 4.9677 5.4254 5.1599 4.2876
C 32 3.7814 4.1273 5.4250 5.7889 5.4155 3.5964
C 33 7.3192 7.9431 9.3679 9.5102 8.9084 1.4254
C 34 2.4708 2.1862 2.9970 3.6141 3.6071 6.4369
C 35 7.5581 8.1233 9.5242 9.7343 9.1836 0.8233
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 0.8233 0.0000
C 27 3.5863 2.8500 0.0000
C 28 6.5577 5.9615 3.3211 0.0000
C 29 7.4354 7.0611 5.0349 2.4708 0.0000
C 30 2.8500 2.1769 0.8233 3.7990 5.1686 0.0000
C 31 2.1769 1.4250 1.4250 4.6102 5.9644 0.8233
C 32 1.4250 0.8233 2.1769 5.1660 6.2426 1.4250
C 33 2.9741 3.7796 6.5356 9.2961 9.7211 5.7630
C 34 4.2750 3.5863 0.8233 2.4978 4.3036 1.4250
C 35 2.8626 3.6012 6.4396 9.3809 10.0090 5.7125
C 31 C 32 C 33 C 34 C 35
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C 31 0.0000
C 32 0.8233 0.0000
C 33 5.1448 4.3587 0.0000
C 34 2.1769 2.8500 7.1755 0.0000
C 35 5.0187 4.2876 0.8293 7.1375 0.0000
ATOMIC CHARGES
C 1 0.2719250674
C 2 0.0892593640
N 3 -0.1753603855
C 4 0.3414057260
C 5 0.0757337977
N 6 0.3043924524
O 7 -0.2678995561
C 8 0.1429039005
O 9 -0.2448913346
Br 10 0.0000000000
C 11 0.0736849246
C 12 0.0077727289
C 13 0.0077727289
O 14 -0.4389174552
C 15 0.0168162038
C 16 0.0168162038
C 17 0.0076280909
O 18 -0.4753134994
C 19 0.2691485293
C 20 0.1569779061
C 21 0.1090599353
C 22 0.1090599353
C 23 0.1705691707
C 24 0.0370492737
C 25 0.2054033487
C 26 0.0473368504
C 27 0.0000000063
C 28 0.0671235739
C 29 0.0671235739
C 30 0.0000015559
C 31 0.0001229919
C 32 0.0038297635
C 33 0.0003485657
C 34 0.0000000000
C 35 0.0031160616
BOND ANGLES
5 13 16 Car Car Car 120.069
13 16 11 Car Car Car 120.009
24 35 33 Car Car Car 119.205
35 33 17 Car Car Car 120.679
16 13 5 Car Car Car 120.069
13 5 12 Car Car Car 120.069
33 35 24 Car Car Car 119.205
35 24 8 Car Car Car 120.765
TORSION ANGLES
8 2 1 3 0.026
8 2 1 7 179.974
17 2 1 3 179.974
17 2 1 7 0.026
11 3 1 2 179.974
11 3 1 7 0.026
9 4 5 12 0.026
9 4 5 13 179.974
14 4 5 12 179.974
14 4 5 13 0.026
4 5 12 15 179.974
13 5 12 15 0.026
21 6 20 19 179.974
22 6 20 19 179.974
23 6 20 19 0.026
18 8 2 1 0.026
18 8 2 17 179.974
24 8 2 1 179.974
24 8 2 17 0.026
15 11 3 1 0.026
16 11 3 1 179.974
5 12 15 11 0.026
5 13 16 11 0.026
19 14 4 5 179.974
19 14 4 9 0.026
12 15 11 3 179.974
12 15 11 16 0.026
13 16 11 3 179.974
13 16 11 15 0.026
33 17 2 1 179.974
33 17 2 8 0.026
25 18 8 2 0.026
25 18 8 24 179.974
20 19 14 4 179.974
6 20 19 14 179.974
28 21 6 20 0.026
28 21 6 22 179.974
28 21 6 23 179.974
29 22 6 20 179.974
29 22 6 21 179.974
29 22 6 23 0.026
35 24 8 2 0.026
35 24 8 18 179.974
26 25 18 8 179.974
32 26 25 18 179.974
34 27 30 31 179.974
27 30 31 32 179.974
30 31 32 26 179.974
31 32 26 25 179.974
35 33 17 2 0.026
24 35 33 17 0.026
16 13 5 4 179.974
16 13 5 12 0.026
33 35 24 8 0.026
CHIRAL ATOMS
N 6 is chiral: counterclockwise
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