3-[(4-ethyl-1,3-benzothiazol-2-yl)-(2-phenylsulfanylethanoyl)amino]propyl-dimethyl-azanium

Systemtic Name: 3-[(4-ethyl-1,3-benzothiazol-2-yl)-(2-phenylsulfanylethanoyl)amino]propyl-dimethyl-azanium Openeye Name: 3-[(4-ethyl-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethyl-ammonium CAS Name: 3-[(4-ethyl-1,3-benzothiazol-2-yl)-[1-oxo-2-(phenylthio)ethyl]amino]propyl-dimethylammonium IUPAC Name: 3-[(4-ethyl-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium Traditional Name: 3-[(4-ethyl-1,3-benzothiazol-2-yl)-[2-(phenylthio)acetyl]amino]propyl-dimethyl-ammonium Formula: C22H28N3OS2+ MolecularWeight: 414.60722

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C(=CC=C1)SC(=N2)N(CCC[NH+](C)C)C(=O)CSC3=CC=CC=C3

Isomeric SMILES

CCC1=C2C(=CC=C1)SC(=N2)N(CCC[NH+](C)C)C(=O)CSC3=CC=CC=C3

InChI

InChI=1S/C22H27N3OS2/c1-4-17-10-8-13-19-21(17)23-22(28-19)25(15-9-14-24(2)3)20(26)16-27-18-11-6-5-7-12-18/h5-8,10-13H,4,9,14-16H2,1-3H3/p+1