N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide

C39H53BrClN3O2 — CID 67806116

About N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide

N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide (PubChem CID 67806116) has the molecular formula C39H53BrClN3O2 and a molecular weight of 711.23 g/mol. Its IUPAC name is N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 67806116
• Molecular Formula: C39H53BrClN3O2
• Molecular Weight: 711.23 g/mol
• Exact Mass: 709.30
• IUPAC Name: N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(Cc3[nH]cc4cccc[n+]34)c2)cc1Cl.[Br-]
• InChI: InChI=1S/C39H52ClN3O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-45-38-24-23-34(28-37(38)40)31-43(32(2)44)35-22-19-20-33(27-35)29-39-41-30-36-21-16-17-25-42(36)39;/h16-17,19-25,27-28,30H,3-15,18,26,29,31H2,1-2H3;1H
• InChIKey: MIVNCGDTDKOTON-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 49.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.23
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide?

The IUPAC name of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide (CID 67806116) is N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide.

What is the SMILES notation for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide?

The canonical SMILES for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(Cc3[nH]cc4cccc[n+]34)c2)cc1Cl.[Br-].

What is the InChIKey of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide?

The InChIKey is MIVNCGDTDKOTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClN3O2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-45-38-24-23-34(28-37(38)40)31-43(32(2)44)35-22-19-20-33(27-35)29-39-41-30-36-21-16-17-25-42(36)39;/h16-17,19-25,27-28,30H,3-15,18,26,29,31H2,1-2H3;1H.

What are the key properties of N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide?

N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide has a molecular weight of 711.23 g/mol, XLogP of 7.41, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 67806116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).