4-[(2Z)-2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

Systemtic Name: 4-[(2Z)-2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid Openeye Name: 4-[(2Z)-2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid CAS Name: 4-[(2Z)-2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]-1-butanesulfonic acid IUPAC Name: 4-[(2Z)-2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid Traditional Name: 4-[(2Z)-2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid Formula: C32H37N2O6S+ MolecularWeight: 577.71098

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+]1=C(OC2=C1C=C(C=C2)OC)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCCS(=O)(=O)O

Isomeric SMILES

CCCCCC[N+]1=C(OC2=C1C=C(C=C2)OC)/C=C\3/N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCCS(=O)(=O)O

InChI

InChI=1S/C32H36N2O6S/c1-3-4-5-9-18-34-28-22-26(38-2)15-17-30(28)40-32(34)23-31-33(19-10-11-20-41(35,36)37)27-21-25(14-16-29(27)39-31)24-12-7-6-8-13-24/h6-8,12-17,21-23H,3-5,9-11,18-20H2,1-2H3/p+1