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

C37H50BrN3O3 — CID 19924804

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

N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-methoxy-2-tetradecoxyphenyl)acetamide bromide (PubChem CID 19924804) has the molecular formula C37H50BrN3O3 and a molecular weight of 664.73 g/mol. Its IUPAC name is N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-methoxy-2-tetradecoxyphenyl)acetamide bromide.

Molecular Properties

• Compound Name: N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-methoxy-2-tetradecoxyphenyl)acetamide bromide
• PubChem CID: 19924804
• Molecular Formula: C37H50BrN3O3
• Molecular Weight: 664.73 g/mol
• Exact Mass: 663.30
• IUPAC Name: N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-methoxy-2-tetradecoxyphenyl)acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(OC)ccc1CC(=O)Nc1ccccc1C[n+]1cc2ccccn2c1.[Br-]
• InChI: InChI=1S/C37H49N3O3.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-18-25-43-36-27-34(42-2)23-22-31(36)26-37(41)38-35-21-15-14-19-32(35)28-39-29-33-20-16-17-24-40(33)30-39;/h14-17,19-24,27,29-30H,3-13,18,25-26,28H2,1-2H3;1H
• InChIKey: VLDRAEVNVSEDCB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 55.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-methoxy-2-tetradecoxyphenyl)acetamide bromide?

The IUPAC name of N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-methoxy-2-tetradecoxyphenyl)acetamide bromide (CID 19924804) is N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-methoxy-2-tetradecoxyphenyl)acetamide bromide.

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

The canonical SMILES for N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-methoxy-2-tetradecoxyphenyl)acetamide bromide is CCCCCCCCCCCCCCOc1cc(OC)ccc1CC(=O)Nc1ccccc1C[n+]1cc2ccccn2c1.[Br-].

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

The InChIKey is VLDRAEVNVSEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O3.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-18-25-43-36-27-34(42-2)23-22-31(36)26-37(41)38-35-21-15-14-19-32(35)28-39-29-33-20-16-17-24-40(33)30-39;/h14-17,19-24,27,29-30H,3-13,18,25-26,28H2,1-2H3;1H.

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

N-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-methoxy-2-tetradecoxyphenyl)acetamide bromide has a molecular weight of 664.73 g/mol, XLogP of 5.55, 20 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxy-2-tetradecoxyphenyl)acetamide bromide is sourced from PubChem (CID 19924804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).