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Sodium 3-(1-naphthylamino)propanesulfonate |
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ID: API-28782 CAS:104484-71-1 Supplier:APIchem SMILES:S(=O)(=O)([O-])CCCNc1c2c(ccc1)cccc2.[Na+] ChemMol.com FORMULA: C13H14NNaO3S
MASS: 287.3099
EXACT MASS: 287.0592086
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 C 5 C 6
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S 1 0.0000
O 2 1.2471 0.0000
O 3 1.2471 1.7637 0.0000
O 4 1.2507 1.7677 2.4978 0.0000
C 5 6.4958 7.6007 5.9692 7.2027 0.0000
C 6 5.4485 6.6110 5.0818 6.0549 1.2507 0.0000
C 7 1.2507 2.4978 1.7647 1.7687 5.4485 4.3292
C 8 7.6007 8.7440 7.1559 8.2128 1.2471 2.1625
N 9 4.3333 5.4485 3.8621 5.0753 2.1625 1.2471
Na 10 2.1667 1.2543 2.9930 1.8842 8.6625 7.6049
C 11 2.1625 3.3014 1.8785 2.9906 4.3333 3.3096
C 12 6.9603 8.1943 6.8758 7.2604 2.5000 2.1654
C 13 3.3054 4.5020 3.1262 3.8978 3.3096 2.1667
C 14 5.7281 6.9564 5.6256 6.0892 2.1654 1.2500
C 15 6.6150 7.6007 5.8733 7.4933 1.2500 2.1654
C 16 7.8036 9.0081 7.5518 8.2381 2.1634 2.4978
C 17 8.6583 9.7575 8.1055 9.3463 2.1625 3.3054
C 18 7.8036 8.7440 6.9954 8.7173 2.1634 3.3055
C 19 8.7481 9.7575 8.0351 9.5720 2.4978 3.7484
C 7 C 8 N 9 Na 10 C 11 C 12
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C 7 0.0000
C 8 6.4917 0.0000
N 9 3.3096 3.3014 0.0000
Na 10 3.3096 9.7617 6.5000 0.0000
C 11 1.2471 5.4485 2.1708 4.3292 0.0000
C 12 5.7281 2.1634 3.3055 9.0160 5.0027 0.0000
C 13 2.1625 4.3292 1.2543 5.4485 1.2507 3.7521
C 14 4.5060 2.4978 2.1634 7.8077 3.7521 1.2507
C 15 5.7281 2.1634 2.4978 8.7522 4.5100 3.7500
C 16 6.6110 1.2500 3.7449 9.9205 5.7281 1.2471
C 17 7.6007 1.2507 4.3250 10.8250 6.4958 3.3055
C 18 6.9564 2.5000 3.7449 9.9205 5.7281 4.5061
C 19 7.8036 2.1654 4.5020 10.8969 6.6150 4.3288
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.5014 0.0000
C 15 3.7521 3.3074 0.0000
C 16 4.5060 2.1625 3.3061 0.0000
C 17 5.4485 3.7484 2.4978 2.1654 0.0000
C 18 4.9992 4.3288 1.2471 3.7500 2.1654 0.0000
C 19 5.7281 4.5056 2.1625 3.3074 1.2500 1.2507
C 19
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C 19 0.0000
ATOMIC CHARGES
S 1 0.0000000000
O 2 -0.3300000000
O 3 -0.3300000000
O 4 -0.3300000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
N 9 0.0000000000
Na 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
C 17 0.0000000000
C 18 0.0000000000
C 19 0.0000000000
BOND ANGLES
12 16 8 Car Car Car 120.077
16 8 5 Car Car Car 120.077
19 18 15 Car Car Car 119.941
18 15 5 Car Car Car 120.077
8 16 12 Car Car Car 120.077
16 12 14 Car Car Car 119.941
15 18 19 Car Car Car 119.941
18 19 17 Car Car Car 119.982
TORSION ANGLES
8 5 6 9 179.974
8 5 6 14 0.026
15 5 6 9 0.026
15 5 6 14 179.974
5 6 9 13 179.974
14 6 9 13 0.026
11 7 1 2 0.026
11 7 1 3 0.026
11 7 1 4 179.974
16 8 5 6 0.026
16 8 5 15 179.974
17 8 5 6 179.974
17 8 5 15 0.026
6 9 13 11 179.974
13 11 7 1 179.974
16 12 14 6 0.026
9 13 11 7 179.974
12 14 6 5 0.026
12 14 6 9 179.974
18 15 5 6 179.974
18 15 5 8 0.026
12 16 8 5 0.026
12 16 8 17 179.974
19 17 8 5 0.026
19 17 8 16 179.974
19 18 15 5 0.026
18 19 17 8 0.026
8 16 12 14 0.026
15 18 19 17 0.026
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