4-[2-[(1Z,3Z)-4-(4-chloranylphenoxy)-2-ethyl-4-(3-sulfopropylamino)buta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid

Systemtic Name: 4-[2-[(1Z,3Z)-4-(4-chloranylphenoxy)-2-ethyl-4-(3-sulfopropylamino)buta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid Openeye Name: 4-[2-[(1Z,3Z)-4-(4-chlorophenoxy)-2-ethyl-4-(3-sulfopropylamino)buta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid CAS Name: 4-[2-[(1Z,3Z)-4-(4-chlorophenoxy)-2-ethyl-4-(3-sulfopropylamino)buta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-2-butanesulfonic acid IUPAC Name: 4-[2-[(1Z,3Z)-4-(4-chlorophenoxy)-2-ethyl-4-(3-sulfopropylamino)buta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid Traditional Name: 4-[2-[(1Z,3Z)-4-(4-chlorophenoxy)-2-ethyl-4-(3-sulfopropylamino)buta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid Formula: C32H36ClN2O8S2+ MolecularWeight: 676.21984

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)O)C=C(NCCCS(=O)(=O)O)OC4=CC=C(C=C4)Cl

Isomeric SMILES

CC/C(=C/C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)O)/C=C(/NCCCS(=O)(=O)O)\OC4=CC=C(C=C4)Cl

InChI

InChI=1S/C32H35ClN2O8S2/c1-3-24(20-31(34-17-7-19-44(36,37)38)42-28-13-11-27(33)12-14-28)21-32-35(18-16-23(2)45(39,40)41)29-22-26(10-15-30(29)43-32)25-8-5-4-6-9-25/h4-6,8-15,20-23H,3,7,16-19H2,1-2H3,(H2,36,37,38,39,40,41)/p+1