2-[3-[(3-naphthalen-1-yl-2-sulfanyl-propanoyl)amino]-1-oxidanidyl-2,3,4,5-tetrahydro-1-benzazepin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[3-[(3-naphthalen-1-yl-2-sulfanyl-propanoyl)amino]-1-oxidanidyl-2,3,4,5-tetrahydro-1-benzazepin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-[[3-(1-naphthyl)-2-sulfanyl-propanoyl]amino]-1-oxido-2,3,4,5-tetrahydro-1-benzazepin-1-ium-1-yl]acetic acid CAS Name: 2-[3-[[2-mercapto-3-(1-naphthalenyl)-1-oxopropyl]amino]-1-oxido-2,3,4,5-tetrahydro-1-benzazepin-1-ium-1-yl]acetic acid IUPAC Name: 2-[3-[(3-naphthalen-1-yl-2-sulfanylpropanoyl)amino]-1-oxido-2,3,4,5-tetrahydro-1-benzazepin-1-ium-1-yl]acetic acid Traditional Name: 2-[3-[[2-mercapto-3-(1-naphthyl)propanoyl]amino]-1-oxido-2,3,4,5-tetrahydro-1-benzazepin-1-ium-1-yl]acetic acid Formula: C25H26N2O4S MolecularWeight: 450.54994

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=CC=CC=C2[N+](CC1NC(=O)C(CC3=CC=CC4=CC=CC=C43)S)(CC(=O)O)[O-]

Isomeric SMILES

C1CC2=CC=CC=C2[N+](CC1NC(=O)C(CC3=CC=CC4=CC=CC=C43)S)(CC(=O)O)[O-]

InChI

InChI=1S/C25H26N2O4S/c28-24(29)16-27(31)15-20(13-12-18-7-2-4-11-22(18)27)26-25(30)23(32)14-19-9-5-8-17-6-1-3-10-21(17)19/h1-11,20,23,32H,12-16H2,(H,26,30)(H,28,29)