About N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine
N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine (PubChem CID 25139478) has the molecular formula C32H42N4Si
and a molecular weight of 510.80 g/mol. Its IUPAC name is N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine.
Molecular Properties
| Compound Name | N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine |
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| PubChem CID | 25139478 |
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| Molecular Formula | C32H42N4Si |
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| Molecular Weight | 510.80 g/mol |
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| Exact Mass | 510.32 |
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| IUPAC Name | N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine |
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| SMILES | CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#C[Si](C)(C)C)CC1 |
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| InChI | InChI=1S/C32H42N4Si/c1-5-22-35(31-19-13-27(14-20-31)21-25-37(2,3)4)23-9-10-24-36-26-32(33-34-36)30-17-15-29(16-18-30)28-11-7-6-8-12-28/h6-8,11-13,15-18,26,31H,5,9-10,14,19-20,22-24H2,1-4H3 |
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| InChIKey | ULYGZZPDPDMBCC-UHFFFAOYSA-N |
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| XLogP | 7.46 |
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| TPSA | 33.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.80 |
| LogP ≤ 5 | 7.46 |
| 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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine?
The IUPAC name of N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine (CID 25139478) is N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine.
What is the SMILES notation for N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine?
The canonical SMILES for N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine is CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#C[Si](C)(C)C)CC1.
What is the InChIKey of N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine?
The InChIKey is ULYGZZPDPDMBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4Si/c1-5-22-35(31-19-13-27(14-20-31)21-25-37(2,3)4)23-9-10-24-36-26-32(33-34-36)30-17-15-29(16-18-30)28-11-7-6-8-12-28/h6-8,11-13,15-18,26,31H,5,9-10,14,19-20,22-24H2,1-4H3.
What are the key properties of N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine?
N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine has a molecular weight of 510.80 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propyl-4-(2-trimethylsilylethynyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 25139478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).