methyl 4-(3-azanylimidazol-1-ium-1-yl)benzoate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: methyl 4-(3-azanylimidazol-1-ium-1-yl)benzoate; 2,4,6-trimethylbenzenesulfonate Openeye Name: methyl 4-(3-aminoimidazol-1-ium-1-yl)benzoate; 2,4,6-trimethylbenzenesulfonate CAS Name: 4-(3-amino-1-imidazol-1-iumyl)benzoic acid methyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: methyl 4-(3-aminoimidazol-1-ium-1-yl)benzoate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 4-(3-aminoimidazol-1-ium-1-yl)benzoic acid methyl ester; 2,4,6-trimethylbesylate Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.COC(=O)C1=CC=C(C=C1)[N+]2=CN(C=C2)N

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.COC(=O)C1=CC=C(C=C1)[N+]2=CN(C=C2)N

InChI

InChI=1S/C11H12N3O2.C9H12O3S/c1-16-11(15)9-2-4-10(5-3-9)13-6-7-14(12)8-13;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-8H,12H2,1H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1