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2,6-Dimethylquinoline |
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ID: API-42734 CAS:877-43-0 Supplier:APIchem SMILES:n1c2c(cc(cc2)C)ccc1C ChemMol.com FORMULA: C11H11N
MASS: 157.2117
EXACT MASS: 157.0891494
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.7321 0.0000
C 3 1.0001 1.0000 0.0000
C 4 3.0694 1.8001 2.0693 0.0000
C 5 2.6903 1.0416 1.7761 1.0417 0.0000
C 6 2.0000 1.0001 1.7321 2.7088 1.7603 0.0000
C 7 1.7603 1.7761 1.0416 1.8002 2.0694 2.6903
C 8 2.7088 2.0693 1.8001 1.0416 1.8002 3.0694
C 9 1.0000 2.0000 1.7321 3.6767 3.0416 1.7320
C 10 1.7320 1.7321 2.0000 3.5322 2.6799 1.0000
C 11 4.0693 2.7152 3.0693 1.0000 1.7702 3.5303
C 12 1.7320 3.0000 2.6458 4.6536 4.0415 2.6457
H 13 3.1811 1.4558 2.3299 1.4559 0.6199 1.8710
H 14 2.6200 1.4158 2.2901 2.8838 1.8548 0.6200
H 15 1.8710 2.3299 1.4558 2.3593 2.6893 3.1811
H 16 3.2062 2.6893 2.3593 1.4558 2.3594 3.6893
H 17 2.2900 2.2901 2.6200 4.0793 3.1709 1.4157
H 18 4.1121 2.5798 3.1265 1.1766 1.5498 3.2664
H 19 4.6893 3.3073 3.6892 1.6200 2.3255 4.0798
H 20 4.1204 2.9761 3.1359 1.1765 2.1527 3.8761
H 21 1.5200 3.0634 2.5121 4.5768 4.0912 2.9083
H 22 2.2900 3.6200 3.2380 5.2637 4.6615 3.2379
H 23 2.1114 3.0634 2.9083 4.8098 4.0864 2.5121
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0417 0.0000
C 9 2.6799 3.5322 0.0000
C 10 3.0416 3.6767 1.0000 0.0000
C 11 2.7152 1.7701 4.6529 4.4273 0.0000
C 12 3.4922 4.4241 1.0000 1.7320 5.6381 0.0000
H 13 2.6893 2.3593 3.3912 2.8620 1.8859 4.3807
H 14 3.1851 3.4192 2.2901 1.4158 3.5801 3.1407
H 15 0.6199 1.4559 2.8620 3.3912 3.2147 3.5457
H 16 1.4559 0.6200 4.0814 4.2806 1.8858 4.9366
H 17 3.6615 4.2811 1.4158 0.6200 4.9377 1.8397
H 18 2.9762 2.1527 4.5742 4.2194 0.6201 5.5728
H 19 3.3073 2.3255 5.2626 5.0023 0.6200 6.2509
H 20 2.5798 1.5497 4.8108 4.7082 0.6199 5.7695
H 21 3.2214 4.2125 1.1766 2.1114 5.5752 0.6200
H 22 4.0383 4.9977 1.6199 2.2900 6.2512 0.6200
H 23 3.8447 4.7085 1.1766 1.5200 5.7673 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.7531 0.0000
H 15 3.3092 3.7142 0.0000
H 16 2.8788 4.0334 1.6658 0.0000
H 17 3.2668 1.6199 4.0041 4.8890 0.0000
H 18 1.4684 3.2187 3.5327 2.3929 4.6815 0.0000
H 19 2.3349 4.0758 3.7809 2.3349 5.4941 0.8768
H 20 2.3928 4.0054 2.9930 1.4683 5.2550 1.2400
H 21 4.5017 3.4624 3.1770 4.6771 2.3470 5.5786
H 22 4.9963 3.7058 4.0364 5.4915 2.2901 6.1922
H 23 4.3457 2.9170 3.9775 5.2568 1.4245 5.6357
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 0.8768 0.0000
H 21 6.1945 5.6404 0.0000
H 22 6.8653 6.3702 0.8768 0.0000
H 23 6.3674 5.9606 1.2399 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.2518798378
C 2 0.0006522478
C 3 0.0712773050
C 4 -0.0497616825
C 5 -0.0496452866
C 6 -0.0508740939
C 7 -0.0354827420
C 8 -0.0567964413
C 9 0.0389281304
C 10 -0.0400659163
C 11 -0.0396891504
C 12 -0.0223378616
H 13 0.0626712234
H 14 0.0624633844
H 15 0.0638965672
H 16 0.0620847102
H 17 0.0635521173
H 18 0.0277535127
H 19 0.0277535127
H 20 0.0277535127
H 21 0.0292489295
H 22 0.0292489295
H 23 0.0292489295
BOND ANGLES
9 1 3 Car Nar Car 120.001
1 3 7 Nar Car Car 119.116
3 1 9 Car Nar Car 120.001
1 9 10 Nar Car Car 120.001
1 9 12 Nar Car C3 119.999
5 2 3 Car Car Car 120.886
2 3 7 Car Car Car 120.886
6 2 3 Car Car Car 119.998
2 3 7 Car Car Car 120.886
3 2 5 Car Car Car 120.886
2 5 13 Car Car HC 120.221
6 2 5 Car Car Car 119.116
2 5 13 Car Car HC 120.221
3 2 6 Car Car Car 119.998
2 6 10 Car Car Car 120.001
2 6 14 Car Car HC 119.998
5 2 6 Car Car Car 119.116
2 6 10 Car Car Car 120.001
2 6 14 Car Car HC 119.998
8 4 5 Car Car Car 119.560
4 5 13 Car Car HC 120.225
11 4 5 C3 Car Car 120.221
4 5 13 Car Car HC 120.225
5 4 8 Car Car Car 119.560
4 8 16 Car Car HC 120.225
11 4 8 C3 Car Car 120.219
4 8 16 Car Car HC 120.225
5 4 11 Car Car C3 120.221
4 11 18 Car C3 HC 89.998
4 11 19 Car C3 HC 179.974
4 11 20 Car C3 HC 89.998
8 4 11 Car Car C3 120.219
4 11 18 Car C3 HC 89.998
4 11 19 Car C3 HC 179.974
4 11 20 Car C3 HC 89.998
14 6 10 HC Car Car 120.001
6 10 17 Car Car HC 119.998
10 6 14 Car Car HC 120.001
15 7 8 HC Car Car 120.225
7 8 16 Car Car HC 120.215
8 7 15 Car Car HC 120.225
12 9 10 C3 Car Car 120.001
9 10 17 Car Car HC 120.002
10 9 12 Car Car C3 120.001
9 12 21 Car C3 HC 89.999
9 12 22 Car C3 HC 179.974
9 12 23 Car C3 HC 90.001
19 11 18 HC C3 HC 89.995
20 11 18 HC C3 HC 179.974
18 11 19 HC C3 HC 89.995
20 11 19 HC C3 HC 90.008
18 11 20 HC C3 HC 179.974
19 11 20 HC C3 HC 90.008
22 12 21 HC C3 HC 90.000
23 12 21 HC C3 HC 179.974
21 12 22 HC C3 HC 90.000
23 12 22 HC C3 HC 90.000
21 12 23 HC C3 HC 179.974
22 12 23 HC C3 HC 90.000
TORSION ANGLES
9 1 3 2 0.026
9 1 3 7 179.974
3 1 9 10 0.026
3 1 9 12 179.974
5 2 3 1 179.974
5 2 3 7 0.026
6 2 3 1 0.026
6 2 3 7 179.974
3 2 5 4 0.026
3 2 5 13 179.974
6 2 5 4 179.974
6 2 5 13 0.026
3 2 6 10 0.026
3 2 6 14 179.974
5 2 6 10 179.974
5 2 6 14 0.026
1 3 7 8 179.974
1 3 7 15 0.026
2 3 7 8 0.026
2 3 7 15 179.974
8 4 5 2 0.026
8 4 5 13 179.974
11 4 5 2 179.974
11 4 5 13 0.026
5 4 8 7 0.026
5 4 8 16 179.974
11 4 8 7 179.974
11 4 8 16 0.026
5 4 11 18 0.026
5 4 11 19 0.026
5 4 11 20 179.974
8 4 11 18 179.974
8 4 11 19 179.974
8 4 11 20 0.026
2 6 10 9 0.026
2 6 10 17 179.974
14 6 10 9 179.974
14 6 10 17 0.026
3 7 8 4 0.026
3 7 8 16 179.974
15 7 8 4 179.974
15 7 8 16 0.026
1 9 10 6 0.026
1 9 10 17 179.974
12 9 10 6 179.974
12 9 10 17 0.026
1 9 12 21 0.026
1 9 12 22 0.026
1 9 12 23 179.974
10 9 12 21 179.974
10 9 12 22 179.974
10 9 12 23 0.026
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