2-azanyl-6-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-3-oxidanylidene-2-(1-sulfanylidene-1,2,4-triazol-1-ium-3-yl)hexanoic acid

Systemtic Name: 2-azanyl-6-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-3-oxidanylidene-2-(1-sulfanylidene-1,2,4-triazol-1-ium-3-yl)hexanoic acid Openeye Name: 6-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-amino-3-oxo-2-(1-thioxo-1,2,4-triazol-1-ium-3-yl)hexanoic acid CAS Name: 6-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-amino-3-oxo-2-(1-sulfanylidene-1,2,4-triazol-1-ium-3-yl)hexanoic acid IUPAC Name: 6-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-amino-3-oxo-2-(1-sulfanylidene-1,2,4-triazol-1-ium-3-yl)hexanoic acid Traditional Name: 6-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-amino-3-keto-2-(1-thioxo-1,2,4-triazol-1-ium-3-yl)hexanoic acid Formula: C19H23N4O6S+ MolecularWeight: 435.47412

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCC(=O)C(C2=N[N+](=S)C=N2)(C(=O)O)N

Isomeric SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCC(=O)C(C2=N[N+](=S)C=N2)(C(=O)O)N

InChI

InChI=1S/C19H22N4O6S/c1-3-5-13-14(8-7-12(11(2)24)16(13)26)29-9-4-6-15(25)19(20,18(27)28)17-21-10-23(30)22-17/h7-8,10H,3-6,9,20H2,1-2H3,(H-,24,26,27,28)/p+1