About N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 10394589) has the molecular formula C35H51BrN2O3S
and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.
Molecular Properties
| Compound Name | N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide |
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| PubChem CID | 10394589 |
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| Molecular Formula | C35H51BrN2O3S |
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| Molecular Weight | 659.78 g/mol |
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| Exact Mass | 658.28 |
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| IUPAC Name | N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide |
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| SMILES | CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-] |
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| InChI | InChI=1S/C35H51N2O3S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-40-34-21-20-32(24-35(34)39-4)27-37(30(3)38)33-19-17-18-31(23-33)26-36-25-29(2)41-28-36;/h17-21,23-25,28H,5-16,22,26-27H2,1-4H3;1H/q+1;/p-1 |
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| InChIKey | YMMKPISUPJGSMM-UHFFFAOYSA-M |
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| XLogP | 6.04 |
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| TPSA | 42.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 659.78 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The IUPAC name of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 10394589) is N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.
What is the SMILES notation for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The canonical SMILES for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.[Br-].
What is the InChIKey of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
The InChIKey is YMMKPISUPJGSMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H51N2O3S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-40-34-21-20-32(24-35(34)39-4)27-37(30(3)38)33-19-17-18-31(23-33)26-36-25-29(2)41-28-36;/h17-21,23-25,28H,5-16,22,26-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?
N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 659.78 g/mol, XLogP of 6.04, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 10394589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).