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A1ETV

Summary
Name:2-[2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid
Formula:C25 H25 N3 O3 S3
Formal charge:2
Formula weight:511.679 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C25H24N3O3S3/c1-15-6-12-20-22(23(15)34(29,30)31)33-25(28(20)5)17-9-13-19-21(14-17)32-24(27(19)4)16-7-10-18(11-8-16)26(2)3/h6-14H,1-5H3/q+1/p+1
InChIKeyInChI1.06TZALECNALKOBPY-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385CN(C)c1ccc(cc1)c2sc3cc(ccc3[n+]2C)c4sc5c(ccc(C)c5[S](O)(=O)=O)[n+]4C
SMILESCACTVS3.385CN(C)c1ccc(cc1)c2sc3cc(ccc3[n+]2C)c4sc5c(ccc(C)c5[S](O)(=O)=O)[n+]4C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc2c(c1S(=O)(=O)O)sc([n+]2C)c3ccc4c(c3)sc([n+]4C)c5ccc(cc5)N(C)C
SMILESOpenEye OEToolkits2.0.7Cc1ccc2c(c1S(=O)(=O)O)sc([n+]2C)c3ccc4c(c3)sc([n+]4C)c5ccc(cc5)N(C)C

256448

PDB entries from 2026-07-15

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