azanium; 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate; N-octylmethanamide

Systemtic Name: azanium; 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate; N-octylmethanamide Openeye Name: ammonium; 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate; N-octylformamide CAS Name: ammonium; 3-(1,3-benzothiazol-2-ylthio)propanoate; N-octylformamide IUPAC Name: azanium; 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate; N-octylformamide Traditional Name: ammonium; 3-(1,3-benzothiazol-2-ylthio)propionate; N-octylformamide Formula: C19H31N3O3S2 MolecularWeight: 413.59774

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCNC=O.C1=CC=C2C(=C1)N=C(S2)SCCC(=O)[O-].[NH4+]

Isomeric SMILES

CCCCCCCCNC=O.C1=CC=C2C(=C1)N=C(S2)SCCC(=O)[O-].[NH4+]

InChI

InChI=1S/C10H9NO2S2.C9H19NO.H3N/c12-9(13)5-6-14-10-11-7-3-1-2-4-8(7)15-10;1-2-3-4-5-6-7-8-10-9-11;/h1-4H,5-6H2,(H,12,13);9H,2-8H2,1H3,(H,10,11);1H3