3-[2-[(E)-2-(4-heptoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-(4-heptoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-(4-heptoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-(4-heptoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-(4-heptoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-(4-heptoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C25H32NO4S2+ MolecularWeight: 474.65588

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)O

Isomeric SMILES

CCCCCCCOC1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)O

InChI

InChI=1S/C25H31NO4S2/c1-2-3-4-5-8-19-30-22-15-12-21(13-16-22)14-17-25-26(18-9-20-32(27,28)29)23-10-6-7-11-24(23)31-25/h6-7,10-17H,2-5,8-9,18-20H2,1H3/p+1/b17-14+