3-[(2Z)-5-chloranyl-2-[[(3E)-3-[[5-chloranyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethyl-cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-5-chloranyl-2-[[(3E)-3-[[5-chloranyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethyl-cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-2,5,5-trimethyl-cyclohexen-1-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethyl-1-cyclohexenyl]methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-2,5,5-trimethyl-cyclohexen-1-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C31H34Cl2N2O6S4 MolecularWeight: 729.77746

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(CC(CC1=CC2=[N+](C3=C(S2)C=CC(=C3)Cl)CCCS(=O)(=O)O)(C)C)C=C4N(C5=C(S4)C=CC(=C5)Cl)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC\1=C(CC(C/C1=C\C2=[N+](C3=C(S2)C=CC(=C3)Cl)CCCS(=O)(=O)O)(C)C)/C=C\4/N(C5=C(S4)C=CC(=C5)Cl)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C31H34Cl2N2O6S4/c1-20-21(14-29-34(10-4-12-44(36,37)38)25-16-23(32)6-8-27(25)42-29)18-31(2,3)19-22(20)15-30-35(11-5-13-45(39,40)41)26-17-24(33)7-9-28(26)43-30/h6-9,14-17H,4-5,10-13,18-19H2,1-3H3,(H-,36,37,38,39,40,41)