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

Systemtic Name: 2-(3-bromanyl-1-tert-butyl-5-cyclohexyl-8-methyl-2-oxidanylidene-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl)ethanoic acid Openeye Name: 2-(3-bromo-1-tert-butyl-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl)acetic acid CAS Name: 2-(3-bromo-1-tert-butyl-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl)acetic acid IUPAC Name: 2-(3-bromo-1-tert-butyl-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl)acetic acid Traditional Name: 2-(3-bromo-1-tert-butyl-5-cyclohexyl-2-keto-8-methyl-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl)acetic acid Formula: C23H33BrNO3+ MolecularWeight: 451.41702

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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)C3CCCCC3

Isomeric SMILES

CC1=CC2=C(C=C1)C(CC(C(=O)[N+]2(CC(=O)O)C(C)(C)C)Br)C3CCCCC3

InChI

InChI=1S/C23H32BrNO3/c1-15-10-11-17-18(16-8-6-5-7-9-16)13-19(24)22(28)25(14-21(26)27,20(17)12-15)23(2,3)4/h10-12,16,18-19H,5-9,13-14H2,1-4H3/p+1