3-[(2Z)-2-[(E)-3-(3-ethyl-5-phenyl-2H-1,3-benzoxazol-1-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-2-[(E)-3-(3-ethyl-5-phenyl-2H-1,3-benzoxazol-1-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(E)-3-(3-ethyl-5-phenyl-2H-1,3-benzoxazol-1-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(E)-3-(3-ethyl-5-phenyl-2H-1,3-benzoxazol-1-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(E)-3-(3-ethyl-5-phenyl-2H-1,3-benzoxazol-1-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(E)-3-(3-ethyl-5-phenyl-2H-1,3-benzoxazol-1-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C29H30N2O4S2 MolecularWeight: 534.6895

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C([OH+]C2=C1C=C(C=C2)C3=CC=CC=C3)C=C(C)C=C4N(C5=CC=CC=C5S4)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCN1C([OH+]C2=C1C=C(C=C2)C3=CC=CC=C3)/C=C(\C)/C=C\4/N(C5=CC=CC=C5S4)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C29H30N2O4S2/c1-3-30-25-20-23(22-10-5-4-6-11-22)14-15-26(25)35-28(30)18-21(2)19-29-31(16-9-17-37(32,33)34)24-12-7-8-13-27(24)36-29/h4-8,10-15,18-20,28H,3,9,16-17H2,1-2H3,(H,32,33,34)/b21-18+,29-19-