3-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C21H23N2O3S3+ MolecularWeight: 447.61392

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=CC=CC=C2SC1=CC3=[N+](C4=C(S3)C=C(C=C4)C)CCCS(=O)(=O)O

Isomeric SMILES

CCN1C2=CC=CC=C2SC1=CC3=[N+](C4=C(S3)C=C(C=C4)C)CCCS(=O)(=O)O

InChI

InChI=1S/C21H22N2O3S3/c1-3-22-16-7-4-5-8-18(16)27-20(22)14-21-23(11-6-12-29(24,25)26)17-10-9-15(2)13-19(17)28-21/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3/p+1