2-[3-bromanyl-1-tert-butyl-8-methyl-5-(2-methylphenyl)-2-oxidanylidene-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[3-bromanyl-1-tert-butyl-8-methyl-5-(2-methylphenyl)-2-oxidanylidene-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-bromo-1-tert-butyl-8-methyl-5-(o-tolyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid CAS Name: 2-[3-bromo-1-tert-butyl-8-methyl-5-(2-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid IUPAC Name: 2-[3-bromo-1-tert-butyl-8-methyl-5-(2-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid Traditional Name: 2-[3-bromo-1-tert-butyl-2-keto-8-methyl-5-(o-tolyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid Formula: C24H29BrNO3+ MolecularWeight: 459.39596

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(CC(C(=O)[N+]2(CC(=O)O)C(C)(C)C)Br)C3=CC=CC=C3C

Isomeric SMILES

CC1=CC2=C(C=C1)C(CC(C(=O)[N+]2(CC(=O)O)C(C)(C)C)Br)C3=CC=CC=C3C

InChI

InChI=1S/C24H28BrNO3/c1-15-10-11-18-19(17-9-7-6-8-16(17)2)13-20(25)23(29)26(14-22(27)28,21(18)12-15)24(3,4)5/h6-12,19-20H,13-14H2,1-5H3/p+1