1-[(2Z)-2-[[3-(2-methylpropyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-2-sulfonate

Systemtic Name: 1-[(2Z)-2-[[3-(2-methylpropyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-2-sulfonate Openeye Name: 1-[(2Z)-2-[(3-isobutyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-phenyl-1,3-benzoxazol-3-yl]propane-2-sulfonate CAS Name: 1-[(2Z)-2-[[3-(2-methylpropyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]-2-propanesulfonate IUPAC Name: 1-[(2Z)-2-[[3-(2-methylpropyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-2-sulfonate Traditional Name: 1-[(2Z)-2-[(3-isobutyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-phenyl-1,3-benzoxazol-3-yl]propane-2-sulfonate Formula: C34H32N2O4S2 MolecularWeight: 596.75888

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CC=C3)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CC(C)S(=O)(=O)[O-]

Isomeric SMILES

CC(C)C[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CC=C3)/C=C\4/N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CC(C)S(=O)(=O)[O-]

InChI

InChI=1S/C34H32N2O4S2/c1-23(2)21-36-30-19-28(26-12-8-5-9-13-26)15-17-32(30)41-34(36)20-33-35(22-24(3)42(37,38)39)29-18-27(14-16-31(29)40-33)25-10-6-4-7-11-25/h4-20,23-24H,21-22H2,1-3H3