3-[(2E)-5,6-bis(chloranyl)-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-5,6-bis(chloranyl)-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylene]benzimidazol-1-yl]propane-1-sulfonate CAS Name: 3-[(2E)-5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1-benzimidazolyl]-1-propanesulfonate IUPAC Name: 3-[(2E)-5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylene]benzimidazol-1-yl]propane-1-sulfonate Formula: C29H28Cl2N3O7S2- MolecularWeight: 665.58452

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=CC(=C(C=C2N(C1=CC3=[N+](C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])Cl)Cl

Isomeric SMILES

CCN\1C2=CC(=C(C=C2N(/C1=C/C3=[N+](C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])Cl)Cl

InChI

InChI=1S/C29H29Cl2N3O7S2/c1-2-32-24-17-22(30)23(31)18-25(24)33(12-6-14-42(35,36)37)28(32)19-29-34(13-7-15-43(38,39)40)26-16-21(10-11-27(26)41-29)20-8-4-3-5-9-20/h3-5,8-11,16-19H,2,6-7,12-15H2,1H3,(H-,35,36,37,38,39,40)/p-1