methyl 4-[(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)methyl]benzoate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: methyl 4-[(3-azanyl-2-methyl-benzimidazol-1-ium-1-yl)methyl]benzoate; 2,4,6-trimethylbenzenesulfonate Openeye Name: methyl 4-[(3-amino-2-methyl-benzimidazol-1-ium-1-yl)methyl]benzoate; 2,4,6-trimethylbenzenesulfonate CAS Name: 4-[(3-amino-2-methyl-1-benzimidazol-1-iumyl)methyl]benzoic acid methyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: methyl 4-[(3-amino-2-methylbenzimidazol-1-ium-1-yl)methyl]benzoate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 4-[(3-amino-2-methyl-benzimidazol-1-ium-1-yl)methyl]benzoic acid methyl ester; 2,4,6-trimethylbesylate Formula: C26H29N3O5S MolecularWeight: 495.59056

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C2=CC=CC=C2N1N)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C2=CC=CC=C2N1N)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C17H18N3O2.C9H12O3S/c1-12-19(15-5-3-4-6-16(15)20(12)18)11-13-7-9-14(10-8-13)17(21)22-2;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-10H,11,18H2,1-2H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1