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

Systemtic Name: 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(1-indolyl)-1,3-benzoxazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C36H33N3O4S2 MolecularWeight: 635.79492

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CC=C3)C=C4N(C5=C(O4)C=CC(=C5)N6C=CC7=CC=CC=C76)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CC=C3)/C=C\4/N(C5=C(O4)C=CC(=C5)N6C=CC7=CC=CC=C76)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C36H33N3O4S2/c1-2-3-19-39-32-23-28(26-10-5-4-6-11-26)14-17-34(32)44-36(39)25-35-38(20-9-22-45(40,41)42)31-24-29(15-16-33(31)43-35)37-21-18-27-12-7-8-13-30(27)37/h4-8,10-18,21,23-25H,2-3,9,19-20,22H2,1H3