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

Systemtic Name: ethyl 4-(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)butanoate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 4-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)butanoate; 2,4,6-trimethylbenzenesulfonate CAS Name: 4-(3-amino-2-methyl-1-benzimidazol-1-iumyl)butanoic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 4-(3-amino-2-methylbenzimidazol-1-ium-1-yl)butanoate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 4-(3-amino-2-methyl-benzimidazol-1-ium-1-yl)butyric acid ethyl ester; 2,4,6-trimethylbesylate Formula: C23H31N3O5S MolecularWeight: 461.57434

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C14H20N3O2.C9H12O3S/c1-3-19-14(18)9-6-10-16-11(2)17(15)13-8-5-4-7-12(13)16;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5,7-8H,3,6,9-10,15H2,1-2H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1