3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)propyl]-1,3-benzothiazol-3-ium; methyl sulfate

Systemtic Name: 3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)propyl]-1,3-benzothiazol-3-ium; methyl sulfate Openeye Name: 3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)propyl]-1,3-benzothiazol-3-ium; methyl sulfate CAS Name: 3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)propyl]-1,3-benzothiazol-3-ium; methyl sulfate IUPAC Name: 3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)propyl]-1,3-benzothiazol-3-ium; methyl sulfate Traditional Name: 3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)propyl]-1,3-benzothiazol-3-ium; methyl sulfate Formula: C21H26N2O8S4 MolecularWeight: 562.69974

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=CC=CC=C21)CCCC3=[N+](C4=CC=CC=C4S3)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(SC2=CC=CC=C21)CCCC3=[N+](C4=CC=CC=C4S3)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C19H20N2S2.2CH4O4S/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;2*1-5-6(2,3)4/h3-6,8-11H,7,12-13H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2