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N-[6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium chloride |
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ID: BBC/419 CAS:92-32-0 Supplier:Aronis SMILES:c12c/c(=[N+](\C)C)ccc1cc1c(o2)cc(N(C)C)cc1.[Cl-] FORMULA: C17H19ClN2O
MASS: 302.7986
EXACT MASS: 302.1185909
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 C 5 C 6
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C 1 0.0000
C 2 1.3549 0.0000
C 3 1.3166 2.3241 0.0000
O 4 1.3143 2.3003 2.2792 0.0000
C 5 2.3500 1.3701 2.6998 3.5468 0.0000
C 6 2.2625 3.4950 2.6177 1.3035 4.6125 0.0000
C 7 2.2647 3.5121 1.3060 2.6167 4.0058 2.2584
N 8 3.5392 2.3126 4.0032 4.6125 1.3035 5.7766
C 9 2.3205 2.7042 1.3527 3.5215 2.3439 3.9704
C 10 3.5097 4.6000 3.9896 2.3005 5.8292 1.3720
C 11 2.6114 3.9662 2.2625 2.2621 4.7967 1.3041
C 12 2.6951 2.3520 2.3376 4.0094 1.3542 4.7916
C 13 4.6169 5.8166 4.8112 3.5342 6.9667 2.3545
N 14 5.7795 6.9000 6.0802 4.6002 8.1163 3.5440
C 15 3.9749 5.3297 3.5040 3.5121 6.1260 2.3160
C 16 4.8042 6.1237 4.6167 4.0069 7.0947 2.7035
Cl 17 6.0164 4.7146 6.5179 6.9826 3.8200 8.2092
C 18 3.9950 2.6407 4.7836 4.7956 2.2585 6.0666
C 19 4.6126 3.5146 4.8036 5.7848 2.2625 6.8750
C 20 6.0747 7.0214 6.6251 4.7905 8.3272 4.0074
C 21 6.8752 8.0634 7.0095 5.7697 9.2251 4.6128
C 7 N 8 C 9 C 10 C 11 C 12
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C 7 0.0000
N 8 5.3092 0.0000
C 9 2.3005 3.5392 0.0000
C 10 3.5215 6.9126 5.3423 0.0000
C 11 1.3014 6.0679 3.4966 2.3304 0.0000
C 12 3.5293 2.3117 1.3510 6.1281 4.6002 0.0000
C 13 4.0110 8.1165 6.1306 1.3567 2.7096 7.0896
N 14 5.3108 9.2125 7.4110 2.3000 4.0094 8.3281
C 15 2.3003 7.4090 4.6000 2.7042 1.3635 5.8119
C 16 3.5356 8.3352 5.8190 2.3541 2.3543 6.9542
Cl 17 7.8235 2.5204 5.9270 9.2565 8.5791 4.6000
C 18 6.0592 1.3000 4.6024 7.0268 6.6064 3.5024
C 19 6.0824 1.3081 4.0046 8.0790 7.0023 2.6539
C 20 6.0659 9.3073 7.9777 2.6358 4.7922 8.7375
C 21 6.0788 10.3686 8.2969 3.5000 4.8072 9.3170
C 13 N 14 C 15 C 16 Cl 17 C 18
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C 13 0.0000
N 14 1.2999 0.0000
C 15 2.3505 3.5405 0.0000
C 16 1.3666 2.3145 1.3546 0.0000
Cl 17 10.5162 11.5463 9.9255 10.8204 0.0000
C 18 8.3195 9.3003 7.9698 8.7387 2.3002 0.0000
C 19 9.2292 10.3717 8.2998 9.3280 2.0559 2.2540
C 20 2.2564 1.3000 4.6069 3.5088 11.5031 9.2125
C 21 2.2583 1.3081 4.0002 2.6461 12.7486 10.5267
C 19 C 20 C 21
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C 19 0.0000
C 20 10.5360 0.0000
C 21 11.4875 2.2540 0.0000
ATOMIC CHARGES
C 1 0.1511205028
C 2 0.1061740339
C 3 0.0350649803
O 4 -0.4532495666
C 5 0.2248801147
C 6 0.1464381614
C 7 0.0060681501
N 8 -0.1770464112
C 9 0.0091207251
C 10 0.0519875187
C 11 0.0347446345
C 12 0.0689939059
C 13 0.0509979098
N 14 -0.3039859431
C 15 0.0043017672
C 16 0.0147202905
Cl 17 0.0000000000
C 18 0.4025979029
C 19 0.4025979029
C 20 0.1122367101
C 21 0.1122367101
BOND ANGLES
7 11 6 Car Car Car 120.178
11 6 4 Car Car O2 120.338
5 12 9 Car Car Car 120.100
12 9 3 Car Car Car 119.676
13 16 15 Car Car Car 119.483
16 15 11 Car Car Car 120.032
6 11 7 Car Car Car 120.178
11 7 3 Car Car Car 120.393
9 12 5 Car Car Car 120.100
12 5 2 Car Car Car 119.391
15 16 13 Car Car Car 119.483
16 13 10 Car Car Car 119.637
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
7 3 1 2 179.974
7 3 1 4 0.026
9 3 1 2 0.026
9 3 1 4 179.974
6 4 1 2 179.974
6 4 1 3 0.026
8 5 2 1 179.974
12 5 2 1 0.026
10 6 4 1 179.974
11 6 4 1 0.026
11 7 3 1 0.026
11 7 3 9 179.974
18 8 5 2 0.026
18 8 5 12 179.974
19 8 5 2 179.974
19 8 5 12 0.026
12 9 3 1 0.026
12 9 3 7 179.974
13 10 6 4 179.974
13 10 6 11 0.026
15 11 6 4 179.974
15 11 6 10 0.026
7 11 6 4 0.026
7 11 6 10 179.974
5 12 9 3 0.026
14 13 10 6 179.974
16 13 10 6 0.026
20 14 13 10 0.026
20 14 13 16 179.974
21 14 13 10 179.974
21 14 13 16 0.026
16 15 11 6 0.026
16 15 11 7 179.974
13 16 15 11 0.026
6 11 7 3 0.026
15 11 7 3 179.974
9 12 5 2 0.026
9 12 5 8 179.974
15 16 13 10 0.026
15 16 13 14 179.974
CHIRAL ATOMS
N 14 is chiral: counterclockwise
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