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

Systemtic Name: N-(dodecan-2-ylideneamino)-1-methyl-pyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate Openeye Name: 4-methylbenzenesulfonate; 1-methyl-N-(1-methylundecylideneamino)pyridin-1-ium-3-carboxamide CAS Name: N-(dodecan-2-ylideneamino)-1-methyl-3-pyridin-1-iumcarboxamide; 4-methylbenzenesulfonate IUPAC Name: N-(dodecan-2-ylideneamino)-1-methylpyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate Traditional Name: 1-methyl-N-(1-methylundecylideneamino)pyridin-1-ium-3-carboxamide tosylate Formula: C26H39N3O4S MolecularWeight: 489.67056

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H31N3O.C7H8O3S/c1-4-5-6-7-8-9-10-11-13-17(2)20-21-19(23)18-14-12-15-22(3)16-18;1-6-2-4-7(5-3-6)11(8,9)10/h12,14-16H,4-11,13H2,1-3H3;2-5H,1H3,(H,8,9,10)