2-[2-azanyl-1-oxidanidyl-3-(3-phenylpropyl)-2-(sulfanylmethyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[2-azanyl-1-oxidanidyl-3-(3-phenylpropyl)-2-(sulfanylmethyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[2-amino-1-oxido-3-(3-phenylpropyl)-2-(sulfanylmethyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid CAS Name: 2-[2-amino-2-(mercaptomethyl)-1-oxido-3-(3-phenylpropyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid IUPAC Name: 2-[2-amino-1-oxido-3-(3-phenylpropyl)-2-(sulfanylmethyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid Traditional Name: 2-[2-amino-2-(mercaptomethyl)-1-oxido-3-(3-phenylpropyl)-4,5-dihydro-3H-1-benzazepin-1-ium-1-yl]acetic acid Formula: C22H28N2O3S MolecularWeight: 400.53432

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=CC=CC=C2[N+](C(C1CCCC3=CC=CC=C3)(CS)N)(CC(=O)O)[O-]

Isomeric SMILES

C1CC2=CC=CC=C2[N+](C(C1CCCC3=CC=CC=C3)(CS)N)(CC(=O)O)[O-]

InChI

InChI=1S/C22H28N2O3S/c23-22(16-28)19(11-6-9-17-7-2-1-3-8-17)14-13-18-10-4-5-12-20(18)24(22,27)15-21(25)26/h1-5,7-8,10,12,19,28H,6,9,11,13-16,23H2,(H,25,26)