4-chloranyl-1,3-benzothiazol-3-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 4-chloranyl-1,3-benzothiazol-3-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate Openeye Name: 4-chloro-1,3-benzothiazol-3-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate CAS Name: 4-chloro-1,3-benzothiazol-3-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 4-chloro-1,3-benzothiazol-3-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (2-amino-4-chloro-1,3-benzothiazol-3-ium-3-yl)amine; 2,4,6-trimethylbesylate Formula: C16H18ClN3O3S2 MolecularWeight: 399.91542

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H12O3S.C7H6ClN3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-4-2-1-3-5-6(4)11(10)7(9)12-5/h4-5H,1-3H3,(H,10,11,12);1-3,9H,10H2