3-[(2Z)-5-methyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-5-methyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-5-methyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-5-methyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-5-methyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-5-methyl-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Formula: C22H25N2O6S4+ MolecularWeight: 541.7037

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=CC3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)O)N2CCCS(=O)(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)S/C(=C\C3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)O)/N2CCCS(=O)(=O)O

InChI

InChI=1S/C22H24N2O6S4/c1-16-8-9-20-18(14-16)24(11-5-13-34(28,29)30)22(32-20)15-21-23(10-4-12-33(25,26)27)17-6-2-3-7-19(17)31-21/h2-3,6-9,14-15H,4-5,10-13H2,1H3,(H-,25,26,27,28,29,30)/p+1