3-[2-[(E)-2-(3-methoxy-4-phenylmethoxy-phenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-(3-methoxy-4-phenylmethoxy-phenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-(4-benzyloxy-3-methoxy-phenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-(4-benzoxy-3-methoxy-phenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C26H25NO5S2 MolecularWeight: 495.6104

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)[O-])OCC4=CC=CC=C4

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)[O-])OCC4=CC=CC=C4

InChI

InChI=1S/C26H25NO5S2/c1-31-24-18-20(12-14-23(24)32-19-21-8-3-2-4-9-21)13-15-26-27(16-7-17-34(28,29)30)22-10-5-6-11-25(22)33-26/h2-6,8-15,18H,7,16-17,19H2,1H3/b15-13+