4-chloranyl-1,3-benzothiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate

Systemtic Name: 4-chloranyl-1,3-benzothiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate Openeye Name: 4-chloro-1,3-benzothiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate CAS Name: 4-chloro-1,3-benzothiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate IUPAC Name: 4-chloro-1,3-benzothiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate Traditional Name: (2-amino-4-chloro-1,3-benzothiazol-3-ium-3-yl)amine; (3,5-dimethylphenyl)methanesulfonate Formula: C16H18ClN3O3S2 MolecularWeight: 399.91542

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C.C1=CC2=C(C(=C1)Cl)[N+](=C(S2)N)N

Isomeric SMILES

CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C.C1=CC2=C(C(=C1)Cl)[N+](=C(S2)N)N

InChI

InChI=1S/C9H12O3S.C7H6ClN3S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12;8-4-2-1-3-5-6(4)11(10)7(9)12-5/h3-5H,6H2,1-2H3,(H,10,11,12);1-3,9H,10H2