2-[4-(dimethylamino)-3-sulfo-phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid

Systemtic Name: 2-[4-(dimethylamino)-3-sulfo-phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid Openeye Name: 2-[4-(dimethylamino)-3-sulfo-phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid CAS Name: 2-[4-(dimethylamino)-3-sulfophenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid IUPAC Name: 2-[4-(dimethylamino)-3-sulfophenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid Traditional Name: 2-[4-(dimethylamino)-3-sulfo-phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid Formula: C17H19N2O6S3+ MolecularWeight: 443.53756

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)[N+](=C(S2)C3=CC(=C(C=C3)N(C)C)S(=O)(=O)O)C)S(=O)(=O)O

Isomeric SMILES

CC1=C(C2=C(C=C1)[N+](=C(S2)C3=CC(=C(C=C3)N(C)C)S(=O)(=O)O)C)S(=O)(=O)O

InChI

InChI=1S/C17H18N2O6S3/c1-10-5-7-13-15(16(10)28(23,24)25)26-17(19(13)4)11-6-8-12(18(2)3)14(9-11)27(20,21)22/h5-9H,1-4H3,(H-,20,21,22,23,24,25)/p+1