ethyl 2-[4-[[1-[(2-azanyl-2-oxidanylidene-ethyl)-cyclohexyl-amino]-2-butyl-benzimidazol-1-ium-1-yl]methyl]phenoxy]-2-phenyl-ethanoate

Systemtic Name: ethyl 2-[4-[[1-[(2-azanyl-2-oxidanylidene-ethyl)-cyclohexyl-amino]-2-butyl-benzimidazol-1-ium-1-yl]methyl]phenoxy]-2-phenyl-ethanoate Openeye Name: ethyl 2-[4-[[1-[(2-amino-2-oxo-ethyl)-cyclohexyl-amino]-2-butyl-benzimidazol-1-ium-1-yl]methyl]phenoxy]-2-phenyl-acetate CAS Name: 2-[4-[[1-[(2-amino-2-oxoethyl)-cyclohexylamino]-2-butyl-1-benzimidazol-1-iumyl]methyl]phenoxy]-2-phenylacetic acid ethyl ester IUPAC Name: ethyl 2-[4-[[1-[(2-amino-2-oxoethyl)-cyclohexylamino]-2-butylbenzimidazol-1-ium-1-yl]methyl]phenoxy]-2-phenylacetate Traditional Name: 2-[4-[[1-[(2-amino-2-keto-ethyl)-cyclohexyl-amino]-2-butyl-benzimidazol-1-ium-1-yl]methyl]phenoxy]-2-phenyl-acetic acid ethyl ester Formula: C36H45N4O4+ MolecularWeight: 597.7669

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC=C(C=C3)OC(C4=CC=CC=C4)C(=O)OCC)N(CC(=O)N)C5CCCCC5

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC=C(C=C3)OC(C4=CC=CC=C4)C(=O)OCC)N(CC(=O)N)C5CCCCC5

InChI

InChI=1S/C36H44N4O4/c1-3-5-20-34-38-31-18-12-13-19-32(31)40(34,39(25-33(37)41)29-16-10-7-11-17-29)26-27-21-23-30(24-22-27)44-35(36(42)43-4-2)28-14-8-6-9-15-28/h6,8-9,12-15,18-19,21-24,29,35H,3-5,7,10-11,16-17,20,25-26H2,1-2H3,(H-,37,41)/p+1