methyl 2-[2-azanyl-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanoate

Systemtic Name: methyl 2-[2-azanyl-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanoate Openeye Name: methyl 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]acetate CAS Name: 2-[2-amino-3-[(4-tert-butylphenyl)methyl]-1-benzimidazol-3-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]acetate Traditional Name: 2-[2-amino-3-(4-tert-butylbenzyl)benzimidazol-3-ium-1-yl]acetic acid methyl ester Formula: C21H26N3O2+ MolecularWeight: 352.45004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C[N+]2=C(N(C3=CC=CC=C32)CC(=O)OC)N

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C[N+]2=C(N(C3=CC=CC=C32)CC(=O)OC)N

InChI

InChI=1S/C21H25N3O2/c1-21(2,3)16-11-9-15(10-12-16)13-23-17-7-5-6-8-18(17)24(20(23)22)14-19(25)26-4/h5-12,22H,13-14H2,1-4H3/p+1