N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide

C36H48BrN3O2 — CID 19923372

About N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide

N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide (PubChem CID 19923372) has the molecular formula C36H48BrN3O2 and a molecular weight of 634.70 g/mol. Its IUPAC name is N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide.

Molecular Properties

• Compound Name: N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
• PubChem CID: 19923372
• Molecular Formula: C36H48BrN3O2
• Molecular Weight: 634.70 g/mol
• Exact Mass: 633.29
• IUPAC Name: N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2cc3ccccn3c2)cc1.[Br-]
• InChI: InChI=1S/C36H47N3O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-41-34-23-21-31(22-24-34)27-36(40)37-35-20-14-13-18-32(35)28-38-29-33-19-15-16-25-39(33)30-38;/h13-16,18-25,29-30H,2-12,17,26-28H2,1H3;1H
• InChIKey: YLOZZQLVDWOCOA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?

The IUPAC name of N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide (CID 19923372) is N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide.

What is the SMILES notation for N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?

The canonical SMILES for N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2cc3ccccn3c2)cc1.[Br-].

What is the InChIKey of N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?

The InChIKey is YLOZZQLVDWOCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-41-34-23-21-31(22-24-34)27-36(40)37-35-20-14-13-18-32(35)28-38-29-33-19-15-16-25-39(33)30-38;/h13-16,18-25,29-30H,2-12,17,26-28H2,1H3;1H.

What are the key properties of N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?

N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide has a molecular weight of 634.70 g/mol, XLogP of 5.54, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide is sourced from PubChem (CID 19923372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).