4-methylbenzenesulfonate; 1-methyl-N-(undecan-2-ylideneamino)pyridin-1-ium-3-carboxamide

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-N-(undecan-2-ylideneamino)pyridin-1-ium-3-carboxamide Openeye Name: 4-methylbenzenesulfonate; 1-methyl-N-(1-methyldecylideneamino)pyridin-1-ium-3-carboxamide CAS Name: 4-methylbenzenesulfonate; 1-methyl-N-(undecan-2-ylideneamino)-3-pyridin-1-iumcarboxamide IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-N-(undecan-2-ylideneamino)pyridin-1-ium-3-carboxamide Traditional Name: 1-methyl-N-(1-methyldecylideneamino)pyridin-1-ium-3-carboxamide tosylate Formula: C25H37N3O4S MolecularWeight: 475.64398

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(=NNC(=O)C1=C[N+](=CC=C1)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCC(=NNC(=O)C1=C[N+](=CC=C1)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C18H29N3O.C7H8O3S/c1-4-5-6-7-8-9-10-12-16(2)19-20-18(22)17-13-11-14-21(3)15-17;1-6-2-4-7(5-3-6)11(8,9)10/h11,13-15H,4-10,12H2,1-3H3;2-5H,1H3,(H,8,9,10)