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Meclizine dihydrochloride |
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ID: B187361 CAS:1104-22-9 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(c2ccc(cc2)Cl)c2ccccc2)CCN(Cc2cc(ccc2)C)CC1.Cl.Cl FORMULA: C25H29Cl3N2
MASS: 463.8702
EXACT MASS: 462.1396320
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 1.4801 0.0000
C 3 0.7432 2.2233 0.0000
C 4 1.2875 2.6745 0.7468 0.0000
C 5 0.7468 1.2822 1.2875 1.9693 0.0000
C 6 0.7375 1.2875 1.2822 1.4801 1.2885 0.0000
C 7 2.2233 0.7432 2.9666 3.3997 1.9619 1.9653
C 8 1.2843 2.6699 0.7375 1.2864 1.4838 1.9568
C 9 2.6745 1.2875 3.3997 3.9282 2.2233 2.5750
C 10 1.9735 3.4075 1.2958 0.7504 2.5833 2.2305
C 11 1.4859 2.5708 1.2900 0.7417 2.2326 1.2833
C 12 1.2822 0.7468 1.9619 2.2233 1.4875 0.7432
C 13 1.2833 0.7458 1.9596 2.5708 0.7354 1.4879
C 14 2.5625 1.4829 3.2246 3.8500 1.9507 2.6740
C 15 2.6797 3.8583 2.2326 1.4859 3.4089 2.5708
C 16 2.2363 3.2430 1.9759 1.2921 2.9831 1.9701
C 17 2.5750 3.9282 1.9693 1.2875 3.2426 2.6745
Cl 18 3.4129 4.5242 2.9831 2.2363 4.1483 3.2430
Cl 19 5.0154 4.2850 5.4931 6.2218 4.2757 5.3491
Cl 20 4.7386 3.7860 5.3056 6.0009 4.0319 4.9584
C 21 3.2234 2.2225 3.8417 4.5042 2.5542 3.3960
C 22 3.9200 2.5667 4.6274 5.1902 3.3918 3.8542
C 23 3.3916 1.9588 4.1229 4.6284 2.9567 3.2329
C 24 1.9673 3.3999 1.2864 1.4875 2.2305 2.5686
C 25 1.4833 2.5649 1.2807 1.9641 1.2827 2.2208
C 26 3.8500 2.6740 4.5063 5.1375 3.2246 3.9265
C 27 3.3920 2.6726 3.9142 4.6264 2.6620 3.7062
C 28 2.2250 3.2285 1.9581 2.5707 1.9595 2.9625
C 29 2.5707 3.9224 1.9595 2.2250 2.6758 3.2285
C 30 2.6770 3.8508 2.2250 2.6800 2.5686 3.3971
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.3968 0.0000
C 9 0.7468 3.7071 0.0000
C 10 4.1390 1.4910 4.6435 0.0000
C 11 3.2338 1.9634 3.8583 1.2921 0.0000
C 12 1.2875 2.5665 1.9693 2.9738 1.9604 0.0000
C 13 1.2915 2.2192 1.4879 3.2416 2.6780 1.2935
C 14 1.2931 3.3878 0.7500 4.5146 3.9232 2.2296
C 15 4.5153 2.6788 5.1458 1.2859 1.2875 3.2338
C 16 3.8625 2.5785 4.5242 1.4917 0.7504 2.5750
C 17 4.6355 2.2305 5.1984 0.7396 1.4859 3.3997
Cl 18 5.1500 3.4122 5.8082 1.9705 1.9735 3.8625
Cl 19 4.0800 5.3287 3.3801 6.7448 6.4926 5.0245
Cl 20 3.4560 5.2629 2.7199 6.5929 6.1740 4.5324
C 21 1.9687 3.9095 1.2890 5.1375 4.6274 2.9692
C 22 1.9612 4.8578 1.2792 5.8935 5.1375 3.2343
C 23 1.2834 4.4405 0.7334 5.3530 4.5101 2.5708
C 24 4.1328 0.7468 4.4539 1.2885 2.2292 3.2351
C 25 3.2317 0.7411 3.3972 2.2321 2.5707 2.6729
C 26 2.2296 4.6244 1.4829 5.7988 5.1926 3.4038
C 27 2.5753 3.8417 1.9659 5.1920 4.8603 3.4019
C 28 3.8529 1.2843 3.9224 2.6789 3.2340 3.3978
C 29 4.6324 1.2864 4.8645 1.9609 2.9667 3.8529
C 30 4.5110 1.4875 4.6295 2.5769 3.4043 3.9253
C 13 C 14 C 15 C 16 C 17 Cl 18
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C 13 0.0000
C 14 1.2792 0.0000
C 15 3.9305 5.1926 0.0000
C 16 3.4116 4.6395 0.7396 0.0000
C 17 3.8583 5.1375 0.7417 1.2859 0.0000
Cl 18 4.6465 5.8966 0.7504 1.2875 1.2921 0.0000
Cl 19 3.8612 2.8267 7.6828 7.2399 7.4553 8.4238
Cl 20 3.4963 2.3050 7.4155 6.9069 7.2720 8.1395
C 21 1.9539 0.7396 5.8844 5.3532 5.7880 6.5987
C 22 2.6729 1.4900 6.4250 5.7999 6.4672 7.0852
C 23 2.2213 1.2864 5.7944 5.1458 5.8870 6.4333
C 24 2.9660 4.1229 2.5743 2.6841 1.9673 3.2459
C 25 1.9551 2.9546 3.4031 3.2425 2.9717 4.1425
C 26 2.5667 1.2875 6.4691 5.8966 6.4250 7.1645
C 27 2.2183 1.2822 6.0692 5.6053 5.8836 6.8048
C 28 2.5614 3.3855 3.9284 3.8628 3.4031 4.6441
C 29 3.3945 4.4405 3.2340 3.4043 2.5707 3.8628
C 30 3.2259 4.1152 3.8628 3.9375 3.2425 4.5287
Cl 19 Cl 20 C 21 C 22 C 23 C 24
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Cl 19 0.0000
Cl 20 0.9000 0.0000
C 21 2.1119 1.5677 0.0000
C 22 2.7959 1.9466 1.2993 0.0000
C 23 3.3612 2.5725 1.4875 0.7370 0.0000
C 24 5.9264 5.9245 4.6204 5.5986 5.1872 0.0000
C 25 4.6443 4.6411 3.3824 4.4446 4.1191 1.2875
C 26 2.0852 1.2925 0.7504 0.7500 1.2843 5.3450
C 27 1.6430 1.4228 0.7375 1.9727 2.2250 4.5021
C 28 4.6290 4.7679 3.6900 4.8579 4.6205 1.4838
C 29 5.9147 6.0240 4.8491 5.9305 5.5918 0.7375
C 30 5.2983 5.4820 4.4296 5.5925 5.3367 1.2885
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 4.1214 0.0000
C 27 3.2200 1.2885 0.0000
C 28 0.7417 4.4405 3.3838 0.0000
C 29 1.4859 5.5937 4.6204 1.2875 0.0000
C 30 1.2859 5.1800 4.1112 0.7396 0.7504 0.0000
ATOMIC CHARGES
N 1 -0.2643813308
N 2 -0.2665214711
C 3 0.1030629478
C 4 -0.0035766501
C 5 0.0901329692
C 6 0.0901329692
C 7 0.0992051944
C 8 -0.0036297114
C 9 -0.0064531715
C 10 -0.0017816075
C 11 -0.0017816075
C 12 0.0899368670
C 13 0.0899368670
C 14 -0.0071738997
C 15 0.0576531201
C 16 0.0111248652
C 17 0.0111248652
Cl 18 -0.0822447037
Cl 19 0.0000000000
Cl 20 0.0000000000
C 21 -0.0221187386
C 22 -0.0006011541
C 23 -0.0029374032
C 24 -0.0026471378
C 25 -0.0026471378
C 26 -0.0042748705
C 27 0.0310169956
C 28 -0.0002691978
C 29 -0.0002691978
C 30 -0.0000186698
BOND ANGLES
2 13 5 N3 C3 C3 119.908
13 5 1 C3 C3 N3 119.949
17 15 16 Car Car Car 120.466
15 16 11 Car Car Car 119.553
26 21 14 Car Car Car 119.553
21 14 9 Car Car Car 119.831
30 29 24 Car Car Car 119.982
29 24 8 Car Car Car 120.143
5 13 2 C3 C3 N3 119.908
13 2 12 C3 N3 C3 120.143
16 15 17 Car Car Car 120.466
15 17 10 Car Car Car 120.466
24 29 30 Car Car Car 119.982
29 30 28 Car Car Car 119.553
14 21 26 Car Car Car 119.553
21 26 22 Car Car Car 119.982
TORSION ANGLES
7 2 12 6 179.974
13 2 12 6 0.026
4 3 1 5 179.974
4 3 1 6 0.026
8 3 1 5 0.026
8 3 1 6 179.974
10 4 3 1 179.974
10 4 3 8 0.026
11 4 3 1 0.026
11 4 3 8 179.974
13 5 1 3 179.974
13 5 1 6 0.026
12 6 1 3 179.974
12 6 1 5 0.026
9 7 2 12 179.974
9 7 2 13 0.026
24 8 3 1 179.974
24 8 3 4 0.026
25 8 3 1 0.026
25 8 3 4 179.974
14 9 7 2 0.026
23 9 7 2 179.974
17 10 4 3 179.974
17 10 4 11 0.026
16 11 4 3 179.974
16 11 4 10 0.026
2 12 6 1 0.026
2 13 5 1 0.026
21 14 9 7 179.974
21 14 9 23 0.026
18 15 16 11 179.974
17 15 16 11 0.026
15 16 11 4 0.026
15 17 10 4 0.026
27 21 14 9 179.974
26 21 14 9 0.026
26 22 23 9 0.026
22 23 9 7 179.974
22 23 9 14 0.026
29 24 8 3 179.974
29 24 8 25 0.026
28 25 8 3 179.974
28 25 8 24 0.026
21 26 22 23 0.026
30 28 25 8 0.026
30 29 24 8 0.026
29 30 28 25 0.026
5 13 2 12 0.026
5 13 2 7 179.974
16 15 17 10 0.026
18 15 17 10 179.974
24 29 30 28 0.026
14 21 26 22 0.026
27 21 26 22 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
N 2 is chiral: counterclockwise
C 3 is chiral: counterclockwise
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