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

Systemtic Name: 2-[3-bromanyl-8-ethyl-1-(1-methylcyclohexyl)-2-oxidanylidene-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-bromo-8-ethyl-1-(1-methylcyclohexyl)-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid CAS Name: 2-[3-bromo-8-ethyl-1-(1-methylcyclohexyl)-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid IUPAC Name: 2-[3-bromo-8-ethyl-1-(1-methylcyclohexyl)-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid Traditional Name: 2-[3-bromo-8-ethyl-2-keto-1-(1-methylcyclohexyl)-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid Formula: C27H33BrNO3+ MolecularWeight: 499.45982

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)C(CC(C(=O)[N+]2(CC(=O)O)C3(CCCCC3)C)Br)C4=CC=CC=C4

Isomeric SMILES

CCC1=CC2=C(C=C1)C(CC(C(=O)[N+]2(CC(=O)O)C3(CCCCC3)C)Br)C4=CC=CC=C4

InChI

InChI=1S/C27H32BrNO3/c1-3-19-12-13-21-22(20-10-6-4-7-11-20)17-23(28)26(32)29(18-25(30)31,24(21)16-19)27(2)14-8-5-9-15-27/h4,6-7,10-13,16,22-23H,3,5,8-9,14-15,17-18H2,1-2H3/p+1