3-[(2Z)-2-[(3-butyl-5-pyrrol-1-yl-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-pyrrol-1-yl-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-pyrrol-1-yl-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-(1-pyrrolyl)-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-pyrrol-1-yl-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-pyrrol-1-yl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C34H32N4O4S2 MolecularWeight: 624.77228

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=C(C=C2)N3C=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)N3C=CC=C3)/C=C\4/N(C5=C(O4)C=CC(=C5)N6C=CC7=CC=CC=C76)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C34H32N4O4S2/c1-2-3-18-38-30-22-26(35-16-6-7-17-35)12-14-32(30)43-34(38)24-33-37(19-8-21-44(39,40)41)29-23-27(11-13-31(29)42-33)36-20-15-25-9-4-5-10-28(25)36/h4-7,9-17,20,22-24H,2-3,8,18-19,21H2,1H3