[2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid

C35H41F3N4O6 — CID 67757265

About [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid

[2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid (PubChem CID 67757265) has the molecular formula C35H41F3N4O6 and a molecular weight of 670.73 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
• PubChem CID: 67757265
• Molecular Formula: C35H41F3N4O6
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.30
• IUPAC Name: [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
• SMILES: CCCCCN(C(=O)N(C)C)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)O)cc3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H40N4O4.C2HF3O2/c1-5-7-11-21-36(32(38)35(3)4)26-19-20-28-29(22-26)37(31(34-28)14-8-6-2)23-24-15-17-25(18-16-24)27-12-9-10-13-30(27)41-33(39)40;3-2(4,5)1(6)7/h9-10,12-13,15-20,22H,5-8,11,14,21,23H2,1-4H3,(H,39,40);(H,6,7)
• InChIKey: RMSARZAFNALSOI-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 125.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid (CID 67757265) is [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid is CCCCCN(C(=O)N(C)C)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)O)cc3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid?

The InChIKey is RMSARZAFNALSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4.C2HF3O2/c1-5-7-11-21-36(32(38)35(3)4)26-19-20-28-29(22-26)37(31(34-28)14-8-6-2)23-24-15-17-25(18-16-24)27-12-9-10-13-30(27)41-33(39)40;3-2(4,5)1(6)7/h9-10,12-13,15-20,22H,5-8,11,14,21,23H2,1-4H3,(H,39,40);(H,6,7).

What are the key properties of [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid?

[2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid has a molecular weight of 670.73 g/mol, XLogP of 8.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67757265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).