ethyl 3-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)propanoate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: ethyl 3-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)propanoate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 3-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)propanoate; 2,4,6-trimethylbenzenesulfonate CAS Name: 3-(3-amino-2-methyl-1-benzimidazol-1-iumyl)propanoic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 3-(3-amino-2-methylbenzimidazol-1-ium-1-yl)propanoate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 3-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)propionic acid ethyl ester; 2,4,6-trimethylbesylate Formula: C22H29N3O5S MolecularWeight: 447.54776

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC[N+]1=C(N(C2=CC=CC=C21)N)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCOC(=O)CC[N+]1=C(N(C2=CC=CC=C21)N)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C13H18N3O2.C9H12O3S/c1-3-18-13(17)8-9-15-10(2)16(14)12-7-5-4-6-11(12)15;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-7H,3,8-9,14H2,1-2H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1