About [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene
[2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene (PubChem CID 177210314) has the molecular formula C25H38HgNO
and a molecular weight of 569.18 g/mol. Its IUPAC name is [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene.
Molecular Properties
| Compound Name | [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene |
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| PubChem CID | 177210314 |
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| Molecular Formula | C25H38HgNO |
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| Molecular Weight | 569.18 g/mol |
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| Exact Mass | 570.27 |
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| IUPAC Name | [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene |
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| SMILES | C=C1C(NC(C)C)=C(CCCCC)C(=O)C([Hg])=C1C1C=C(C)CCC1.C=CC |
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| InChI | InChI=1S/C22H32NO.C3H6.Hg/c1-6-7-8-12-19-21(24)14-20(17(5)22(19)23-15(2)3)18-11-9-10-16(4)13-18;1-3-2;/h13,15,18,23H,5-12H2,1-4H3;3H,1H2,2H3; |
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| InChIKey | ZOXYGSQCILYLGQ-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 29.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.18 |
| LogP ≤ 5 | 6.70 |
| 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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene?
The IUPAC name of [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene (CID 177210314) is [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene.
What is the SMILES notation for [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene?
The canonical SMILES for [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene is C=C1C(NC(C)C)=C(CCCCC)C(=O)C([Hg])=C1C1C=C(C)CCC1.C=CC.
What is the InChIKey of [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene?
The InChIKey is ZOXYGSQCILYLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO.C3H6.Hg/c1-6-7-8-12-19-21(24)14-20(17(5)22(19)23-15(2)3)18-11-9-10-16(4)13-18;1-3-2;/h13,15,18,23H,5-12H2,1-4H3;3H,1H2,2H3;.
What are the key properties of [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene?
[2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene has a molecular weight of 569.18 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene is sourced from PubChem (CID 177210314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).