3-[5-chloranyl-2-[3-[6-chloranyl-5-ethoxycarbonyl-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-ethoxycarbonyl-3-ethyl-benzimidazol-1-yl]propane-1-sulfonate

Systemtic Name: 3-[5-chloranyl-2-[3-[6-chloranyl-5-ethoxycarbonyl-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-ethoxycarbonyl-3-ethyl-benzimidazol-1-yl]propane-1-sulfonate Openeye Name: 3-[5-chloro-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-ethoxycarbonyl-3-ethyl-benzimidazol-1-yl]propane-1-sulfonate CAS Name: 3-[5-chloro-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfonatopropyl)-2-benzimidazol-3-iumyl]prop-2-enylidene]-6-ethoxycarbonyl-3-ethyl-1-benzimidazolyl]-1-propanesulfonate IUPAC Name: 3-[5-chloro-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-yl]propane-1-sulfonate Traditional Name: 3-[6-carbethoxy-2-[3-[5-carbethoxy-6-chloro-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-5-chloro-3-ethyl-benzimidazol-1-yl]propane-1-sulfonate Formula: C33H39Cl2N4O10S2- MolecularWeight: 786.71956

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C(=C2)Cl)C(=O)OCC)[N+](=C1C=CC=C3N(C4=C(N3CCCS(=O)(=O)[O-])C=C(C(=C4)Cl)C(=O)OCC)CC)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCN1C2=C(C=C(C(=C2)Cl)C(=O)OCC)[N+](=C1C=CC=C3N(C4=C(N3CCCS(=O)(=O)[O-])C=C(C(=C4)Cl)C(=O)OCC)CC)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C33H40Cl2N4O10S2/c1-5-36-28-20-24(34)22(32(40)48-7-3)18-26(28)38(14-10-16-50(42,43)44)30(36)12-9-13-31-37(6-2)29-21-25(35)23(33(41)49-8-4)19-27(29)39(31)15-11-17-51(45,46)47/h9,12-13,18-21H,5-8,10-11,14-17H2,1-4H3,(H-,42,43,44,45,46,47)/p-1