[2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate

C35H42N4O5 — CID 67881308

About [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate

[2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate (PubChem CID 67881308) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate.

Molecular Properties

• Compound Name: [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
• PubChem CID: 67881308
• Molecular Formula: C35H42N4O5
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
• SMILES: CCCc1nc2c(C)cc(-c3nc(CC)c(CC)n3CCOC)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.O
• InChI: InChI=1S/C35H40N4O4.H2O/c1-6-11-32-37-33-23(4)20-26(34-36-28(7-2)29(8-3)38(34)18-19-42-5)21-30(33)39(32)22-24-14-16-25(17-15-24)27-12-9-10-13-31(27)43-35(40)41;/h9-10,12-17,20-21H,6-8,11,18-19,22H2,1-5H3,(H,40,41);1H2
• InChIKey: VWLDNJZUKLKNIH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 122.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate?

The IUPAC name of [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate (CID 67881308) is [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate.

What is the SMILES notation for [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate?

The canonical SMILES for [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate is CCCc1nc2c(C)cc(-c3nc(CC)c(CC)n3CCOC)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.O.

What is the InChIKey of [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate?

The InChIKey is VWLDNJZUKLKNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4.H2O/c1-6-11-32-37-33-23(4)20-26(34-36-28(7-2)29(8-3)38(34)18-19-42-5)21-30(33)39(32)22-24-14-16-25(17-15-24)27-12-9-10-13-31(27)43-35(40)41;/h9-10,12-17,20-21H,6-8,11,18-19,22H2,1-5H3,(H,40,41);1H2.

What are the key properties of [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate?

[2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate has a molecular weight of 598.74 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-[4,5-diethyl-1-(2-methoxyethyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate is sourced from PubChem (CID 67881308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).