About N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide
N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide (PubChem CID 67806192) has the molecular formula C38H52BrN3O2
and a molecular weight of 662.76 g/mol. Its IUPAC name is N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide.
Molecular Properties
| Compound Name | N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide |
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| PubChem CID | 67806192 |
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| Molecular Formula | C38H52BrN3O2 |
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| Molecular Weight | 662.76 g/mol |
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| Exact Mass | 661.32 |
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| IUPAC Name | N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide |
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| SMILES | CCCCCCCCCCCCCCOc1cccc(CN(C(=O)CC)c2cccc(Cc3[nH]cc4cccc[n+]34)c2)c1.[Br-] |
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| InChI | InChI=1S/C38H51N3O2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-17-26-43-36-24-19-21-33(28-36)31-41(38(42)4-2)34-23-18-20-32(27-34)29-37-39-30-35-22-15-16-25-40(35)37;/h15-16,18-25,27-28,30H,3-14,17,26,29,31H2,1-2H3;1H |
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| InChIKey | XJJSXERCYRYYKC-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 49.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.76 |
| LogP ≤ 5 | 6.37 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide?
The IUPAC name of N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide (CID 67806192) is N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide.
What is the SMILES notation for N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide?
The canonical SMILES for N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide is CCCCCCCCCCCCCCOc1cccc(CN(C(=O)CC)c2cccc(Cc3[nH]cc4cccc[n+]34)c2)c1.[Br-].
What is the InChIKey of N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide?
The InChIKey is XJJSXERCYRYYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-17-26-43-36-24-19-21-33(28-36)31-41(38(42)4-2)34-23-18-20-32(27-34)29-37-39-30-35-22-15-16-25-40(35)37;/h15-16,18-25,27-28,30H,3-14,17,26,29,31H2,1-2H3;1H.
What are the key properties of N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide?
N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide has a molecular weight of 662.76 g/mol, XLogP of 6.37, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2H-imidazo[1,5-a]pyridin-4-ium-3-ylmethyl)phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide is sourced from PubChem (CID 67806192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).