3-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]-1,3-benzoxazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Formula: C33H30N2O8S2 MolecularWeight: 646.7299

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=[N+]3CCCS(=O)(=O)[O-])CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=[N+]3CCCS(=O)(=O)[O-])CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C33H30N2O8S2/c36-44(37,38)19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(39,40)41)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-22H,7-8,17-20,23H2