1-(4-methylpentyl)-1-oxidanidyl-4-phenylazanyl-3-(1H-pyrrol-3-yl)-2,3-dihydropyridin-1-ium-6-one

Systemtic Name: 1-(4-methylpentyl)-1-oxidanidyl-4-phenylazanyl-3-(1H-pyrrol-3-yl)-2,3-dihydropyridin-1-ium-6-one Openeye Name: 4-anilino-1-isohexyl-1-oxido-3-(1H-pyrrol-3-yl)-2,3-dihydropyridin-1-ium-6-one CAS Name: 4-anilino-1-(4-methylpentyl)-1-oxido-3-(1H-pyrrol-3-yl)-2,3-dihydropyridin-1-ium-6-one IUPAC Name: 4-anilino-1-(4-methylpentyl)-1-oxido-3-(1H-pyrrol-3-yl)-2,3-dihydropyridin-1-ium-6-one Traditional Name: 4-anilino-1-isohexyl-1-oxido-3-(1H-pyrrol-3-yl)-2,3-dihydropyridin-1-ium-6-one Formula: C21H27N3O2 MolecularWeight: 353.45798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC[N+]1(CC(C(=CC1=O)NC2=CC=CC=C2)C3=CNC=C3)[O-]

Isomeric SMILES

CC(C)CCC[N+]1(CC(C(=CC1=O)NC2=CC=CC=C2)C3=CNC=C3)[O-]

InChI

InChI=1S/C21H27N3O2/c1-16(2)7-6-12-24(26)15-19(17-10-11-22-14-17)20(13-21(24)25)23-18-8-4-3-5-9-18/h3-5,8-11,13-14,16,19,22-23H,6-7,12,15H2,1-2H3