3-butylimidazol-3-ium-1-amine; (3,5-dimethylphenyl)methanesulfonate

Systemtic Name: 3-butylimidazol-3-ium-1-amine; (3,5-dimethylphenyl)methanesulfonate Openeye Name: 3-butylimidazol-3-ium-1-amine; (3,5-dimethylphenyl)methanesulfonate CAS Name: 3-butyl-1-imidazol-3-iumamine; (3,5-dimethylphenyl)methanesulfonate IUPAC Name: 3-butylimidazol-3-ium-1-amine; (3,5-dimethylphenyl)methanesulfonate Traditional Name: (3-butylimidazol-3-ium-1-yl)amine; (3,5-dimethylphenyl)methanesulfonate Formula: C16H25N3O3S MolecularWeight: 339.453

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CN(C=C1)N.CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C

Isomeric SMILES

CCCC[N+]1=CN(C=C1)N.CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C

InChI

InChI=1S/C9H12O3S.C7H14N3/c1-7-3-8(2)5-9(4-7)6-13(10,11)12;1-2-3-4-9-5-6-10(8)7-9/h3-5H,6H2,1-2H3,(H,10,11,12);5-7H,2-4,8H2,1H3/q;+1/p-1