3-[(2E)-2-[[5,6-bis(chloranyl)-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloranyl-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[[5,6-bis(chloranyl)-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloranyl-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-5-chloro-2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-5-chloro-2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2E)-5-chloro-2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-5-chloro-2-[[5,6-dichloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C22H21Cl3N2O6S4 MolecularWeight: 644.03094

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1Cl)N(C(=CC3=[N+](C4=CC(=C(C=C4S3)Cl)Cl)CCCCS(=O)(=O)O)S2)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1Cl)N(/C(=C\C3=[N+](C4=CC(=C(C=C4S3)Cl)Cl)CCCCS(=O)(=O)O)/S2)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C22H21Cl3N2O6S4/c23-14-4-5-19-17(10-14)27(7-3-9-37(31,32)33)21(34-19)13-22-26(6-1-2-8-36(28,29)30)18-11-15(24)16(25)12-20(18)35-22/h4-5,10-13H,1-3,6-9H2,(H-,28,29,30,31,32,33)