2-[3-azanyl-3-butyl-2-ethanoylsulfanyl-1-oxidanidyl-7-oxidanylidene-4-(3-phenylpropyl)-1,2-diazepan-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[3-azanyl-3-butyl-2-ethanoylsulfanyl-1-oxidanidyl-7-oxidanylidene-4-(3-phenylpropyl)-1,2-diazepan-1-ium-1-yl]ethanoic acid Openeye Name: 2-[2-acetylsulfanyl-3-amino-3-butyl-1-oxido-7-oxo-4-(3-phenylpropyl)diazepan-1-ium-1-yl]acetic acid CAS Name: 2-[2-(acetylthio)-3-amino-3-butyl-1-oxido-7-oxo-4-(3-phenylpropyl)-1-diazepan-1-iumyl]acetic acid IUPAC Name: 2-[2-acetylsulfanyl-3-amino-3-butyl-1-oxido-7-oxo-4-(3-phenylpropyl)diazepan-1-ium-1-yl]acetic acid Traditional Name: 2-[2-(acetylthio)-3-amino-3-butyl-7-keto-1-oxido-4-(3-phenylpropyl)diazepan-1-ium-1-yl]acetic acid Formula: C22H33N3O5S MolecularWeight: 451.57952

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C(CCC(=O)[N+](N1SC(=O)C)(CC(=O)O)[O-])CCCC2=CC=CC=C2)N

Isomeric SMILES

CCCCC1(C(CCC(=O)[N+](N1SC(=O)C)(CC(=O)O)[O-])CCCC2=CC=CC=C2)N

InChI

InChI=1S/C22H33N3O5S/c1-3-4-15-22(23)19(12-8-11-18-9-6-5-7-10-18)13-14-20(27)25(30,16-21(28)29)24(22)31-17(2)26/h5-7,9-10,19H,3-4,8,11-16,23H2,1-2H3,(H,28,29)