2-[3-azido-8-methyl-1-(1-methylcyclohexyl)-2-oxidanylidene-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[3-azido-8-methyl-1-(1-methylcyclohexyl)-2-oxidanylidene-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-azido-8-methyl-1-(1-methylcyclohexyl)-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid CAS Name: 2-[3-azido-8-methyl-1-(1-methylcyclohexyl)-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid IUPAC Name: 2-[3-azido-8-methyl-1-(1-methylcyclohexyl)-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid Traditional Name: 2-[3-azido-2-keto-8-methyl-1-(1-methylcyclohexyl)-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid Formula: C26H31N4O3+ MolecularWeight: 447.54934

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(CC(C(=O)[N+]2(CC(=O)O)C3(CCCCC3)C)N=[N+]=[N-])C4=CC=CC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)C(CC(C(=O)[N+]2(CC(=O)O)C3(CCCCC3)C)N=[N+]=[N-])C4=CC=CC=C4

InChI

InChI=1S/C26H30N4O3/c1-18-11-12-20-21(19-9-5-3-6-10-19)16-22(28-29-27)25(33)30(17-24(31)32,23(20)15-18)26(2)13-7-4-8-14-26/h3,5-6,9-12,15,21-22H,4,7-8,13-14,16-17H2,1-2H3/p+1