3-(2-methyl-5,6-diphenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid

Systemtic Name: 3-(2-methyl-5,6-diphenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Openeye Name: 3-(2-methyl-5,6-diphenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid CAS Name: 3-(2-methyl-5,6-diphenyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonic acid IUPAC Name: 3-(2-methyl-5,6-diphenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Traditional Name: 3-(2-methyl-5,6-diphenyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Formula: C23H22NO3S2+ MolecularWeight: 424.55568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(S1)C=C(C(=C2)C3=CC=CC=C3)C4=CC=CC=C4)CCCS(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=C(S1)C=C(C(=C2)C3=CC=CC=C3)C4=CC=CC=C4)CCCS(=O)(=O)O

InChI

InChI=1S/C23H21NO3S2/c1-17-24(13-8-14-29(25,26)27)22-15-20(18-9-4-2-5-10-18)21(16-23(22)28-17)19-11-6-3-7-12-19/h2-7,9-12,15-16H,8,13-14H2,1H3/p+1