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Acetylcholine perchlorate |
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ID: API-42837 CAS:927-86-6 Supplier:APIchem SMILES:[Cl](=O)(=O)(=O)[O-].O(CC[N+](C)(C)C)C(=O)C ChemMol.com FORMULA: C7H16ClNO6
MASS: 245.6580
EXACT MASS: 245.0666149
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 4.8470 0.0000
O 3 3.6995 1.7321 0.0000
O 4 1.0000 5.5464 4.5777 0.0000
O 5 1.0000 4.2690 2.9013 2.0000 0.0000
O 6 1.0000 4.1351 3.2797 1.4142 1.4142 0.0000
O 7 1.0000 5.6469 4.3147 1.4142 1.4142 2.0000
N 8 4.6070 2.6457 3.6055 4.8470 4.5777 3.6191
C 9 4.8470 1.7320 3.0000 5.2690 4.6070 3.9201
C 10 4.5777 3.6055 4.3590 4.6070 4.7630 3.5818
C 11 5.5991 3.1195 4.3813 5.7982 5.5750 4.6070
C 12 3.6191 2.5035 2.9671 3.9201 3.5818 2.6405
C 13 4.2690 1.0000 2.0000 4.8470 3.8672 3.4395
C 14 4.6070 1.0001 1.0000 5.4308 3.8672 4.0697
C 15 5.4308 1.7321 1.7320 6.3057 4.6070 4.9831
H 16 5.2648 1.4156 2.9562 5.7578 4.9279 4.3781
H 17 5.3943 2.1828 3.5889 5.7578 5.2004 4.4442
H 18 5.1960 3.8024 4.7547 5.2219 5.3600 4.1991
H 19 4.6683 4.2100 4.8708 4.5631 4.9763 3.6969
H 20 3.9600 3.5086 4.0204 3.9939 4.1729 2.9658
H 21 5.7028 2.6488 4.0596 6.0025 5.5689 4.7324
H 22 6.2156 3.5256 4.9033 6.3955 6.1939 5.2218
H 23 5.5631 3.6354 4.7625 5.6548 5.6497 4.5631
H 24 3.5631 3.1229 3.5055 3.7047 3.6969 2.5632
H 25 3.0107 2.6112 2.6845 3.3665 2.9656 2.0440
H 26 3.7775 1.8847 2.4675 4.2165 3.5722 2.8537
H 27 3.8150 1.5967 2.1944 4.3195 3.5285 2.9299
H 28 3.8150 1.0812 1.4333 4.4764 3.3271 3.0629
H 29 5.1350 2.1115 1.5200 6.0528 4.2543 4.7902
H 30 5.9686 2.2901 2.2900 6.8654 5.1103 5.5644
H 31 5.7783 1.5201 2.1115 6.6074 5.0120 5.2428
O 7 N 8 C 9 C 10 C 11 C 12
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O 7 0.0000
N 8 5.5991 0.0000
C 9 5.7982 1.0000 0.0000
C 10 5.5751 1.0001 2.0000 0.0000
C 11 6.5936 1.0000 1.4142 1.4142 0.0000
C 12 4.6070 1.0000 1.4142 1.4143 2.0000 0.0000
C 13 5.1593 1.7320 1.0000 2.6458 2.3941 1.5059
C 14 5.2807 3.4641 2.6458 4.3590 4.0576 3.0880
C 15 6.0129 4.3589 3.4641 5.2915 4.8439 4.0664
H 16 6.1861 1.5967 0.6200 2.5913 1.7679 1.9934
H 17 6.3597 1.0813 0.6200 1.9885 0.9736 1.8413
H 18 6.1939 1.1767 2.0939 0.6201 1.0697 1.9039
H 19 5.6497 1.6200 2.6200 0.6200 1.9038 1.9038
H 20 4.9566 1.1766 2.0939 0.6200 1.9037 1.0698
H 21 6.6819 1.1766 1.0698 1.9038 0.6200 2.0939
H 22 7.2110 1.6200 1.9038 1.9038 0.6201 2.6200
H 23 6.5631 1.1766 1.9038 1.0697 0.6201 2.0939
H 24 4.5631 1.1766 1.9038 1.0698 2.0938 0.6201
H 25 3.9937 1.6200 1.9038 1.9039 2.6200 0.6201
H 26 4.7324 1.1766 1.0697 1.9038 2.0938 0.6200
H 27 4.7459 1.4155 1.0812 2.1997 2.2715 0.9207
H 28 4.6612 2.1828 1.5967 2.9967 2.9525 1.6767
H 29 5.6382 4.6402 3.8121 5.5256 5.2188 4.2223
H 30 6.5028 4.9339 4.0130 5.8809 5.3673 4.6776
H 31 6.4258 4.1517 3.1995 5.1222 4.5233 4.0016
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.7321 0.0000
C 15 2.6458 1.0000 0.0000
H 16 1.0813 2.4060 3.1022 0.0000
H 17 1.5967 3.1512 3.8917 0.7970 0.0000
H 18 2.9083 4.6403 5.5256 2.6146 1.8924 0.0000
H 19 3.2380 4.9340 5.8809 3.2096 2.5855 0.8769
H 20 2.5121 4.1518 5.1222 2.7134 2.2573 1.2400
H 21 2.0631 3.6234 4.3461 1.2439 0.4752 1.6639
H 22 2.9035 4.4985 5.2188 2.1182 1.3473 1.4142
H 23 2.8243 4.5353 5.3674 2.3393 1.5618 0.5373
H 24 2.1242 3.6933 4.6777 2.5141 2.2094 1.6640
H 25 1.6788 3.0021 4.0016 2.4210 2.4025 2.4532
H 26 0.8901 2.4901 3.4584 1.5478 1.6335 2.2911
H 27 0.6199 2.1829 3.1512 1.4515 1.6888 2.5613
H 28 0.6199 1.4156 2.4060 1.6888 2.2063 3.3460
H 29 2.9083 1.1766 0.6200 3.5240 4.2935 5.8167
H 30 3.2380 1.6199 0.6200 3.6063 4.4026 6.0923
H 31 2.5121 1.1766 0.6201 2.7563 3.5531 5.2915
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 2.4531 2.2910 0.0000
H 22 2.2911 2.4531 0.8768 0.0000
H 23 1.4142 1.6639 1.2400 0.8769 0.0000
H 24 1.4142 0.5374 2.3532 2.6924 2.0000 0.0000
H 25 2.2911 1.4143 2.6924 3.2401 2.6924 0.8769
H 26 2.4531 1.6640 2.0000 2.6923 2.3532 1.2400
H 27 2.7569 1.9714 2.0992 2.8498 2.5850 1.5394
H 28 3.5494 2.7448 2.6662 3.4890 3.3310 2.2781
H 29 6.0924 5.2915 4.7603 5.6371 5.7080 4.8138
H 30 6.4759 5.7290 4.8439 5.7079 5.9095 5.2909
H 31 5.7290 5.0242 3.9856 4.8439 5.0799 4.6214
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8769 0.0000
H 27 1.0656 0.3075 0.0000
H 28 1.6140 1.0966 0.7970 0.0000
H 29 4.0664 3.6404 3.3355 2.5475 0.0000
H 30 4.6213 4.0664 3.7599 3.0231 0.8768 0.0000
H 31 4.0322 3.3819 3.0828 2.4200 1.2400 0.8768
H 31
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H 31 0.0000
ATOMIC CHARGES
Cl 1 0.2188506592
O 2 -0.4594489459
O 3 -0.2511636572
O 4 -0.7041039831
O 5 -0.1715822254
O 6 -0.1715822254
O 7 -0.1715822254
N 8 0.2392705332
C 9 0.0042218198
C 10 -0.0416771343
C 11 -0.0416771343
C 12 -0.0416771343
C 13 0.1320426493
C 14 0.3041246933
C 15 0.0332335090
H 16 0.0848548938
H 17 0.0848548938
H 18 0.0778028022
H 19 0.0778028022
H 20 0.0778028022
H 21 0.0778028022
H 22 0.0778028022
H 23 0.0778028022
H 24 0.0778028022
H 25 0.0778028022
H 26 0.0778028022
H 27 0.0751702308
H 28 0.0751702308
H 29 0.0341584441
H 30 0.0341584441
H 31 0.0341584441
BOND ANGLES
5 1 4 O2 Cl O- 179.974
6 1 4 O2 Cl O- 90.000
7 1 4 O2 Cl O- 90.000
4 1 5 O- Cl O2 179.974
6 1 5 O2 Cl O2 90.000
7 1 5 O2 Cl O2 90.000
4 1 6 O- Cl O2 90.000
5 1 6 O2 Cl O2 90.000
7 1 6 O2 Cl O2 179.974
4 1 7 O- Cl O2 90.000
5 1 7 O2 Cl O2 90.000
6 1 7 O2 Cl O2 179.974
14 2 13 C2 O3 C3 120.001
2 13 27 O3 C3 HC 160.002
2 13 28 O3 C3 HC 80.000
13 2 14 C3 O3 C2 120.001
2 14 15 O3 C2 C3 120.001
10 8 9 C3 N3+ C3 179.974
8 9 13 N3+ C3 C3 119.999
8 9 16 N3+ C3 HC 159.996
8 9 17 N3+ C3 HC 80.006
11 8 9 C3 N3+ C3 90.000
8 9 13 N3+ C3 C3 119.999
8 9 16 N3+ C3 HC 159.996
8 9 17 N3+ C3 HC 80.006
12 8 9 C3 N3+ C3 90.000
8 9 13 N3+ C3 C3 119.999
8 9 16 N3+ C3 HC 159.996
8 9 17 N3+ C3 HC 80.006
9 8 10 C3 N3+ C3 179.974
8 10 18 N3+ C3 HC 89.999
8 10 19 N3+ C3 HC 179.974
8 10 20 N3+ C3 HC 89.996
11 8 10 C3 N3+ C3 89.997
8 10 18 N3+ C3 HC 89.999
8 10 19 N3+ C3 HC 179.974
8 10 20 N3+ C3 HC 89.996
12 8 10 C3 N3+ C3 90.003
8 10 18 N3+ C3 HC 89.999
8 10 19 N3+ C3 HC 179.974
8 10 20 N3+ C3 HC 89.996
9 8 11 C3 N3+ C3 90.000
8 11 21 N3+ C3 HC 90.001
8 11 22 N3+ C3 HC 179.974
8 11 23 N3+ C3 HC 90.004
10 8 11 C3 N3+ C3 89.997
8 11 21 N3+ C3 HC 90.001
8 11 22 N3+ C3 HC 179.974
8 11 23 N3+ C3 HC 90.004
12 8 11 C3 N3+ C3 179.974
8 11 21 N3+ C3 HC 90.001
8 11 22 N3+ C3 HC 179.974
8 11 23 N3+ C3 HC 90.004
9 8 12 C3 N3+ C3 90.000
8 12 24 N3+ C3 HC 89.996
8 12 25 N3+ C3 HC 179.974
8 12 26 N3+ C3 HC 89.999
10 8 12 C3 N3+ C3 90.003
8 12 24 N3+ C3 HC 89.996
8 12 25 N3+ C3 HC 179.974
8 12 26 N3+ C3 HC 89.999
11 8 12 C3 N3+ C3 179.974
8 12 24 N3+ C3 HC 89.996
8 12 25 N3+ C3 HC 179.974
8 12 26 N3+ C3 HC 89.999
16 9 13 HC C3 C3 80.006
9 13 27 C3 C3 HC 80.000
9 13 28 C3 C3 HC 160.002
17 9 13 HC C3 C3 159.996
9 13 27 C3 C3 HC 80.000
9 13 28 C3 C3 HC 160.002
13 9 16 C3 C3 HC 80.006
17 9 16 HC C3 HC 79.990
13 9 17 C3 C3 HC 159.996
16 9 17 HC C3 HC 79.990
19 10 18 HC C3 HC 90.005
20 10 18 HC C3 HC 179.974
18 10 19 HC C3 HC 90.005
20 10 19 HC C3 HC 90.000
18 10 20 HC C3 HC 179.974
19 10 20 HC C3 HC 90.000
22 11 21 HC C3 HC 89.995
23 11 21 HC C3 HC 179.974
21 11 22 HC C3 HC 89.995
23 11 22 HC C3 HC 90.000
21 11 23 HC C3 HC 179.974
22 11 23 HC C3 HC 90.000
25 12 24 HC C3 HC 90.000
26 12 24 HC C3 HC 179.974
24 12 25 HC C3 HC 90.000
26 12 25 HC C3 HC 90.005
24 12 26 HC C3 HC 179.974
25 12 26 HC C3 HC 90.005
28 13 27 HC C3 HC 80.002
27 13 28 HC C3 HC 80.002
30 15 29 HC C3 HC 90.000
31 15 29 HC C3 HC 179.974
29 15 30 HC C3 HC 90.000
31 15 30 HC C3 HC 89.995
29 15 31 HC C3 HC 179.974
30 15 31 HC C3 HC 89.995
TORSION ANGLES
14 2 13 9 179.974
14 2 13 27 0.026
14 2 13 28 0.026
13 2 14 3 0.026
13 2 14 15 179.974
10 8 9 13 179.974
10 8 9 16 0.026
10 8 9 17 0.026
11 8 9 13 179.974
11 8 9 16 0.026
11 8 9 17 0.026
12 8 9 13 0.026
12 8 9 16 179.974
12 8 9 17 179.974
9 8 10 18 0.026
9 8 10 19 179.974
9 8 10 20 179.974
11 8 10 18 0.026
11 8 10 19 179.974
11 8 10 20 179.974
12 8 10 18 179.974
12 8 10 19 0.026
12 8 10 20 0.026
9 8 11 21 0.026
9 8 11 22 0.026
9 8 11 23 179.974
10 8 11 21 179.974
10 8 11 22 179.974
10 8 11 23 0.026
12 8 11 21 0.026
12 8 11 22 0.026
12 8 11 23 179.974
9 8 12 24 179.974
9 8 12 25 179.974
9 8 12 26 0.026
10 8 12 24 0.026
10 8 12 25 0.026
10 8 12 26 179.974
11 8 12 24 179.974
11 8 12 25 179.974
11 8 12 26 0.026
8 9 13 2 179.974
8 9 13 27 0.026
8 9 13 28 0.026
16 9 13 2 0.026
16 9 13 27 179.974
16 9 13 28 179.974
17 9 13 2 0.026
17 9 13 27 179.974
17 9 13 28 179.974
2 14 15 29 179.974
2 14 15 30 0.026
2 14 15 31 0.026
3 14 15 29 0.026
3 14 15 30 179.974
3 14 15 31 179.974
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