tert-butyl [3-[[2-ethyl-4-methyl-1-[3-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-phenyl] carbonate

Systemtic Name: tert-butyl [3-[[2-ethyl-4-methyl-1-[3-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-phenyl] carbonate Openeye Name: tert-butyl [3-[[2-ethyl-4-methyl-1-[3-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-phenyl] carbonate CAS Name: carbonic acid tert-butyl [3-[[2-ethyl-4-methyl-1-[3-[2-(1-pyrrolidinyl)ethyl]-4-imidazolyl]-1-benzimidazol-1-iumyl]methyl]-2-phenylphenyl] ester IUPAC Name: tert-butyl [3-[[2-ethyl-4-methyl-1-[3-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]benzimidazol-1-ium-1-yl]methyl]-2-phenylphenyl] carbonate Traditional Name: carbonic acid tert-butyl [3-[[2-ethyl-4-methyl-1-[3-(2-pyrrolidinoethyl)imidazol-4-yl]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-phenyl] ester Formula: C37H44N5O3+ MolecularWeight: 606.77696

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=C(C=CC=C2[N+]1(CC3=C(C(=CC=C3)OC(=O)OC(C)(C)C)C4=CC=CC=C4)C5=CN=CN5CCN6CCCC6)C

Isomeric SMILES

CCC1=NC2=C(C=CC=C2[N+]1(CC3=C(C(=CC=C3)OC(=O)OC(C)(C)C)C4=CC=CC=C4)C5=CN=CN5CCN6CCCC6)C

InChI

InChI=1S/C37H44N5O3/c1-6-32-39-35-27(2)14-12-18-30(35)42(32,33-24-38-26-41(33)23-22-40-20-10-11-21-40)25-29-17-13-19-31(44-36(43)45-37(3,4)5)34(29)28-15-8-7-9-16-28/h7-9,12-19,24,26H,6,10-11,20-23,25H2,1-5H3/q+1