4-methylbenzenesulfonate; 1-methyl-N-(nonan-5-ylideneamino)pyridin-1-ium-3-carboxamide

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-N-(nonan-5-ylideneamino)pyridin-1-ium-3-carboxamide Openeye Name: N-(1-butylpentylideneamino)-1-methyl-pyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 1-methyl-N-(nonan-5-ylideneamino)-3-pyridin-1-iumcarboxamide IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-N-(nonan-5-ylideneamino)pyridin-1-ium-3-carboxamide Traditional Name: N-(1-butylpentylideneamino)-1-methyl-pyridin-1-ium-3-carboxamide tosylate Formula: C23H33N3O4S MolecularWeight: 447.59082

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H25N3O.C7H8O3S/c1-4-6-10-15(11-7-5-2)17-18-16(20)14-9-8-12-19(3)13-14;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,12-13H,4-7,10-11H2,1-3H3;2-5H,1H3,(H,8,9,10)