4-[(2,3-dimethylphenyl)amino]-4-oxidanylidene-2-(pyridin-1-ium-3-ylmethylazaniumyl)butanoate

Systemtic Name: 4-[(2,3-dimethylphenyl)amino]-4-oxidanylidene-2-(pyridin-1-ium-3-ylmethylazaniumyl)butanoate Openeye Name: 4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-1-ium-3-ylmethylammonio)butanoate CAS Name: 4-(2,3-dimethylanilino)-4-oxo-2-(3-pyridin-1-iumylmethylammonio)butanoate IUPAC Name: 4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-1-ium-3-ylmethylazaniumyl)butanoate Traditional Name: 4-(2,3-dimethylanilino)-4-keto-2-(pyridin-1-ium-3-ylmethylammonio)butyrate Formula: C18H22N3O3+ MolecularWeight: 328.38558

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=O)CC(C(=O)[O-])[NH2+]CC2=C[NH+]=CC=C2)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=O)CC(C(=O)[O-])[NH2+]CC2=C[NH+]=CC=C2)C

InChI

InChI=1S/C18H21N3O3/c1-12-5-3-7-15(13(12)2)21-17(22)9-16(18(23)24)20-11-14-6-4-8-19-10-14/h3-8,10,16,20H,9,11H2,1-2H3,(H,21,22)(H,23,24)/p+1