About N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide
N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide (PubChem CID 14966437) has the molecular formula C34H49BrN2O2S
and a molecular weight of 629.75 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide.
Molecular Properties
| Compound Name | N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide |
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| PubChem CID | 14966437 |
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| Molecular Formula | C34H49BrN2O2S |
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| Molecular Weight | 629.75 g/mol |
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| Exact Mass | 628.27 |
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| IUPAC Name | N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide |
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| SMILES | CCCCCCCCCCCCCCOc1cccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)c1.[Br-] |
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| InChI | InChI=1S/C34H49N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-34-21-17-19-32(24-34)27-36(30(3)37)33-20-16-18-31(23-33)26-35-25-29(2)39-28-35;/h16-21,23-25,28H,4-15,22,26-27H2,1-3H3;1H/q+1;/p-1 |
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| InChIKey | PRLFIRJBALVYGX-UHFFFAOYSA-M |
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| XLogP | 6.03 |
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| TPSA | 33.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.75 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 0 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide?
The IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide (CID 14966437) is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide.
What is the SMILES notation for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide?
The canonical SMILES for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide is CCCCCCCCCCCCCCOc1cccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)c1.[Br-].
What is the InChIKey of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide?
The InChIKey is PRLFIRJBALVYGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H49N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-34-21-17-19-32(24-34)27-36(30(3)37)33-20-16-18-31(23-33)26-35-25-29(2)39-28-35;/h16-21,23-25,28H,4-15,22,26-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide?
N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide has a molecular weight of 629.75 g/mol, XLogP of 6.03, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]acetamide bromide is sourced from PubChem (CID 14966437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).