tert-butyl [5-[[2-butyl-6-(3,3-dimethyl-5-oxidanylidene-pentanoyl)imino-benzimidazol-1-ium-1-yl]methyl]-2-phenyl-phenyl] carbonate

Systemtic Name: tert-butyl [5-[[2-butyl-6-(3,3-dimethyl-5-oxidanylidene-pentanoyl)imino-benzimidazol-1-ium-1-yl]methyl]-2-phenyl-phenyl] carbonate Openeye Name: tert-butyl [5-[[2-butyl-6-(3,3-dimethyl-5-oxo-pentanoyl)imino-benzimidazol-1-ium-1-yl]methyl]-2-phenyl-phenyl] carbonate CAS Name: carbonic acid tert-butyl [5-[[2-butyl-6-(3,3-dimethyl-1,5-dioxopentyl)imino-1-benzimidazol-1-iumyl]methyl]-2-phenylphenyl] ester IUPAC Name: tert-butyl [5-[[2-butyl-6-(3,3-dimethyl-5-oxopentanoyl)iminobenzimidazol-1-ium-1-yl]methyl]-2-phenylphenyl] carbonate Traditional Name: carbonic acid tert-butyl [5-[[2-butyl-6-(5-keto-3,3-dimethyl-pentanoyl)imino-benzimidazol-1-ium-1-yl]methyl]-2-phenyl-phenyl] ester Formula: C36H42N3O5+ MolecularWeight: 596.73578

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=[N+](C2=CC(=NC(=O)CC(C)(C)CC=O)C=CC2=N1)CC3=CC(=C(C=C3)C4=CC=CC=C4)OC(=O)OC(C)(C)C

Isomeric SMILES

CCCCC1=[N+](C2=CC(=NC(=O)CC(C)(C)CC=O)C=CC2=N1)CC3=CC(=C(C=C3)C4=CC=CC=C4)OC(=O)OC(C)(C)C

InChI

InChI=1S/C36H42N3O5/c1-7-8-14-32-38-29-18-16-27(37-33(41)23-36(5,6)19-20-40)22-30(29)39(32)24-25-15-17-28(26-12-10-9-11-13-26)31(21-25)43-34(42)44-35(2,3)4/h9-13,15-18,20-22H,7-8,14,19,23-24H2,1-6H3/q+1