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

C36H48BrN3O2 — CID 19923372

IUPACN-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2cc3ccccn3c2)cc1.[Br-]
InChIInChI=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
InChIKeyYLOZZQLVDWOCOA-UHFFFAOYSA-N
MW634.70 g/mol
LogP5.54
Rot. Bonds19

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 NameN-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
PubChem CID19923372
Molecular FormulaC36H48BrN3O2
Molecular Weight634.70 g/mol
Exact Mass633.29
IUPAC NameN-[2-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2cc3ccccn3c2)cc1.[Br-]
InChIInChI=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
InChIKeyYLOZZQLVDWOCOA-UHFFFAOYSA-N
XLogP5.54
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).