hydrogen sulfate; methylbenzene; 1-methyl-2-methylsulfanyl-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide

Systemtic Name: hydrogen sulfate; methylbenzene; 1-methyl-2-methylsulfanyl-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide Openeye Name: hydrogen sulfate; 1-methyl-2-methylsulfanyl-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; toluene CAS Name: hydrogen sulfate; 1-methyl-2-(methylthio)-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; toluene IUPAC Name: hydrogen sulfate; 1-methyl-2-methylsulfanyl-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; toluene Traditional Name: 1-methyl-2-(methylthio)-N-propyl-3H-benzimidazol-1-ium-5-sulfonamide; toluene; bisulfate Formula: C19H27N3O6S3 MolecularWeight: 489.62918

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCNS(=O)(=O)C1=CC2=C(C=C1)[N+](=C(N2)SC)C.CC1=CC=CC=C1.OS(=O)(=O)[O-]

Isomeric SMILES

CCCNS(=O)(=O)C1=CC2=C(C=C1)[N+](=C(N2)SC)C.CC1=CC=CC=C1.OS(=O)(=O)[O-]

InChI

InChI=1S/C12H17N3O2S2.C7H8.H2O4S/c1-4-7-13-19(16,17)9-5-6-11-10(8-9)14-12(18-3)15(11)2;1-7-5-3-2-4-6-7;1-5(2,3)4/h5-6,8,13H,4,7H2,1-3H3;2-6H,1H3;(H2,1,2,3,4)