2-[2,2-dimethyl-7-oxidanylidene-1-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[2,2-dimethyl-7-oxidanylidene-1-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[2,2-dimethyl-7-oxo-1-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepin-1-ium-1-yl]acetic acid CAS Name: 2-[1-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-2,2-dimethyl-7-oxo-1-azepin-1-iumyl]acetic acid IUPAC Name: 2-[2,2-dimethyl-7-oxo-1-[(3-phenyl-2-sulfanylpropanoyl)amino]azepin-1-ium-1-yl]acetic acid Traditional Name: 2-[7-keto-1-[(2-mercapto-3-phenyl-propanoyl)amino]-2,2-dimethyl-azepin-1-ium-1-yl]acetic acid Formula: C19H23N2O4S+ MolecularWeight: 375.46192

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(C=CC=CC(=O)[N+]1(CC(=O)O)NC(=O)C(CC2=CC=CC=C2)S)C

Isomeric SMILES

CC1(C=CC=CC(=O)[N+]1(CC(=O)O)NC(=O)C(CC2=CC=CC=C2)S)C

InChI

InChI=1S/C19H22N2O4S/c1-19(2)11-7-6-10-16(22)21(19,13-17(23)24)20-18(25)15(26)12-14-8-4-3-5-9-14/h3-11,15H,12-13H2,1-2H3,(H2-,20,23,24,25,26)/p+1