4-oxidanylidene-2-(pyridin-1-ium-3-ylmethylazaniumyl)-4-(pyridin-3-ylmethylamino)butanoate

Systemtic Name: 4-oxidanylidene-2-(pyridin-1-ium-3-ylmethylazaniumyl)-4-(pyridin-3-ylmethylamino)butanoate Openeye Name: 4-oxo-2-(pyridin-1-ium-3-ylmethylammonio)-4-(3-pyridylmethylamino)butanoate CAS Name: 4-oxo-2-(3-pyridin-1-iumylmethylammonio)-4-(3-pyridinylmethylamino)butanoate IUPAC Name: 4-oxo-2-(pyridin-1-ium-3-ylmethylazaniumyl)-4-(pyridin-3-ylmethylamino)butanoate Traditional Name: 4-keto-2-(pyridin-1-ium-3-ylmethylammonio)-4-(3-pyridylmethylamino)butyrate Formula: C16H19N4O3+ MolecularWeight: 315.34706

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[NH+]=C1)C[NH2+]C(CC(=O)NCC2=CN=CC=C2)C(=O)[O-]

Isomeric SMILES

C1=CC(=C[NH+]=C1)C[NH2+]C(CC(=O)NCC2=CN=CC=C2)C(=O)[O-]

InChI

InChI=1S/C16H18N4O3/c21-15(20-11-13-4-2-6-18-9-13)7-14(16(22)23)19-10-12-3-1-5-17-8-12/h1-6,8-9,14,19H,7,10-11H2,(H,20,21)(H,22,23)/p+1