1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium; methyl sulfate

Systemtic Name: 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium; methyl sulfate Openeye Name: 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium; methyl sulfate CAS Name: 1-methyl-2-[(Z)-2-(methylthio)but-1-enyl]benzo[e][1,3]benzothiazol-1-ium; methyl sulfate IUPAC Name: 1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium; methyl sulfate Traditional Name: 1-methyl-2-[(Z)-2-(methylthio)but-1-enyl]benzo[e][1,3]benzothiazol-1-ium; methyl sulfate Formula: C18H21NO4S3 MolecularWeight: 411.55864

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C)SC.COS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C/C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C)/SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C17H18NS2.CH4O4S/c1-4-13(19-3)11-16-18(2)17-14-8-6-5-7-12(14)9-10-15(17)20-16;1-5-6(2,3)4/h5-11H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/b13-11-;