2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid

C26H33N7O2 — CID 139633883

About 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid

2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid (PubChem CID 139633883) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid.

Molecular Properties

• Compound Name: 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid
• PubChem CID: 139633883
• Molecular Formula: C26H33N7O2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.27
• IUPAC Name: 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid
• SMILES: CCCCCCC(C(=O)O)n1c(N(CC)CC)nc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
• InChI: InChI=1S/C26H33N7O2/c1-4-7-8-9-14-23(25(34)35)33-22-16-15-18(17-21(22)27-26(33)32(5-2)6-3)19-12-10-11-13-20(19)24-28-30-31-29-24/h10-13,15-17,23H,4-9,14H2,1-3H3,(H,34,35)(H,28,29,30,31)
• InChIKey: XIZVCAHEJQBMMA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid?

The IUPAC name of 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid (CID 139633883) is 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid.

What is the SMILES notation for 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid?

The canonical SMILES for 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid is CCCCCCC(C(=O)O)n1c(N(CC)CC)nc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.

What is the InChIKey of 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid?

The InChIKey is XIZVCAHEJQBMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-4-7-8-9-14-23(25(34)35)33-22-16-15-18(17-21(22)27-26(33)32(5-2)6-3)19-12-10-11-13-20(19)24-28-30-31-29-24/h10-13,15-17,23H,4-9,14H2,1-3H3,(H,34,35)(H,28,29,30,31).

What are the key properties of 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid?

2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid has a molecular weight of 475.60 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(diethylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoic acid is sourced from PubChem (CID 139633883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).