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

Systemtic Name: 2-[3-bromanyl-1-tert-butyl-8-methyl-2-oxidanylidene-5-(phenylmethyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]ethanoic acid Openeye Name: 2-(5-benzyl-3-bromo-1-tert-butyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl)acetic acid CAS Name: 2-[3-bromo-1-tert-butyl-8-methyl-2-oxo-5-(phenylmethyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid IUPAC Name: 2-(5-benzyl-3-bromo-1-tert-butyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl)acetic acid Traditional Name: 2-(5-benzyl-3-bromo-1-tert-butyl-2-keto-8-methyl-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)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC2=C(C=C1)C(CC(C(=O)[N+]2(CC(=O)O)C(C)(C)C)Br)CC3=CC=CC=C3

InChI

InChI=1S/C24H28BrNO3/c1-16-10-11-19-18(13-17-8-6-5-7-9-17)14-20(25)23(29)26(15-22(27)28,21(19)12-16)24(2,3)4/h5-12,18,20H,13-15H2,1-4H3/p+1