[2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C35H40N4O4 — CID 67881314

About [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67881314) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 67881314
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: CCCc1nc2c(C)cc(-c3nc(CC(C)C)c(C)n3CCO)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
• InChI: InChI=1S/C35H40N4O4/c1-6-9-32-37-33-23(4)19-27(34-36-29(18-22(2)3)24(5)38(34)16-17-40)20-30(33)39(32)21-25-12-14-26(15-13-25)28-10-7-8-11-31(28)43-35(41)42/h7-8,10-15,19-20,22,40H,6,9,16-18,21H2,1-5H3,(H,41,42)
• InChIKey: XCSNGOKGQJMKMH-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 102.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
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-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67881314) is [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

What is the SMILES notation for [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The canonical SMILES for [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCc1nc2c(C)cc(-c3nc(CC(C)C)c(C)n3CCO)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.

What is the InChIKey of [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The InChIKey is XCSNGOKGQJMKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-6-9-32-37-33-23(4)19-27(34-36-29(18-22(2)3)24(5)38(34)16-17-40)20-30(33)39(32)21-25-12-14-26(15-13-25)28-10-7-8-11-31(28)43-35(41)42/h7-8,10-15,19-20,22,40H,6,9,16-18,21H2,1-5H3,(H,41,42).

What are the key properties of [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?

[2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 580.73 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-[1-(2-hydroxyethyl)-5-methyl-4-(2-methylpropyl)imidazol-2-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67881314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).