About phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate
phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate (PubChem CID 10371956) has the molecular formula C38H51N5O2S
and a molecular weight of 641.93 g/mol. Its IUPAC name is phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate.
Molecular Properties
| Compound Name | phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate |
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| PubChem CID | 10371956 |
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| Molecular Formula | C38H51N5O2S |
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| Molecular Weight | 641.93 g/mol |
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| Exact Mass | 641.38 |
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| IUPAC Name | phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate |
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| SMILES | CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)Oc1ccccc1 |
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| InChI | InChI=1S/C38H51N5O2S/c1-6-7-8-9-14-27-43(38(44)45-34-17-12-10-13-18-34)28-15-11-16-29-46-37-39-35(30-19-23-32(24-20-30)41(2)3)36(40-37)31-21-25-33(26-22-31)42(4)5/h10,12-13,17-26H,6-9,11,14-16,27-29H2,1-5H3,(H,39,40) |
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| InChIKey | MOFMQNRVYRTULU-UHFFFAOYSA-N |
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| XLogP | 9.61 |
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| TPSA | 64.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.93 |
| LogP ≤ 5 | 9.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate?
The IUPAC name of phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate (CID 10371956) is phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate.
What is the SMILES notation for phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate?
The canonical SMILES for phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate is CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate?
The InChIKey is MOFMQNRVYRTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O2S/c1-6-7-8-9-14-27-43(38(44)45-34-17-12-10-13-18-34)28-15-11-16-29-46-37-39-35(30-19-23-32(24-20-30)41(2)3)36(40-37)31-21-25-33(26-22-31)42(4)5/h10,12-13,17-26H,6-9,11,14-16,27-29H2,1-5H3,(H,39,40).
What are the key properties of phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate?
phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate has a molecular weight of 641.93 g/mol, XLogP of 9.61, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptylcarbamate is sourced from PubChem (CID 10371956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).