ethyl 2-(3-azanylimidazol-1-ium-1-yl)hexanoate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: ethyl 2-(3-azanylimidazol-1-ium-1-yl)hexanoate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 2-(3-aminoimidazol-1-ium-1-yl)hexanoate; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-(3-amino-1-imidazol-1-iumyl)hexanoic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 2-(3-aminoimidazol-1-ium-1-yl)hexanoate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 2-(3-aminoimidazol-1-ium-1-yl)hexanoic acid ethyl ester; 2,4,6-trimethylbesylate Formula: C20H31N3O5S MolecularWeight: 425.54224

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)OCC)[N+]1=CN(C=C1)N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCCCC(C(=O)OCC)[N+]1=CN(C=C1)N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C11H20N3O2.C9H12O3S/c1-3-5-6-10(11(15)16-4-2)13-7-8-14(12)9-13;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h7-10H,3-6,12H2,1-2H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1