3-[2-(2-phenylazanylethenyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[2-(2-phenylazanylethenyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-(2-anilinovinyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-(2-anilinoethenyl)-1-benzo[e][1,3]benzothiazol-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-(2-anilinoethenyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-(2-anilinovinyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Formula: C22H20N2O3S2 MolecularWeight: 424.5358

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)NC=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C22H20N2O3S2/c25-29(26,27)16-6-15-24-21(13-14-23-18-8-2-1-3-9-18)28-20-12-11-17-7-4-5-10-19(17)22(20)24/h1-5,7-14H,6,15-16H2,(H,25,26,27)