4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate

Systemtic Name: 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate Openeye Name: 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate CAS Name: 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]-1-butanesulfonate IUPAC Name: 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate Traditional Name: 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate Formula: C39H40N2O8S2 MolecularWeight: 728.8735

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)[O-])C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCCS(=O)(=O)O

Isomeric SMILES

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)[O-])C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCCS(=O)(=O)O

InChI

InChI=1S/C39H40N2O8S2/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31/h3-8,13-20,25-28H,2,9-12,21-24H2,1H3,(H-,42,43,44,45,46,47)