About 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+))
6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)) (PubChem CID 162279490) has the molecular formula C41H85Fe2NO3S
and a molecular weight of 783.89 g/mol. Its IUPAC name is 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)).
Molecular Properties
| Compound Name | 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)) |
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| PubChem CID | 162279490 |
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| Molecular Formula | C41H85Fe2NO3S |
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| Molecular Weight | 783.89 g/mol |
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| Exact Mass | 783.49 |
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| IUPAC Name | 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)) |
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| SMILES | C1CCCC1.C1CCCC1.CC(C)(C)CC1CCCC1CN(CCCCCCO)CC1CCCC1S(=O)(=O)C(C)(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2] |
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| InChI | InChI=1S/C27H53NO3S.2C5H10.4CH3.2Fe/c1-26(2,3)19-22-13-11-14-23(22)20-28(17-9-7-8-10-18-29)21-24-15-12-16-25(24)32(30,31)27(4,5)6;2*1-2-4-5-3-1;;;;;;/h22-25,29H,7-21H2,1-6H3;2*1-5H2;4*1H3;;/q;;;4*-1;2*+2 |
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| InChIKey | QUKOCXGAWCYKTQ-UHFFFAOYSA-N |
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| XLogP | 11.77 |
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| TPSA | 57.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 783.89 |
| LogP ≤ 5 | 11.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+))?
The IUPAC name of 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)) (CID 162279490) is 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)).
What is the SMILES notation for 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+))?
The canonical SMILES for 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)) is C1CCCC1.C1CCCC1.CC(C)(C)CC1CCCC1CN(CCCCCCO)CC1CCCC1S(=O)(=O)C(C)(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].
What is the InChIKey of 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+))?
The InChIKey is QUKOCXGAWCYKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3S.2C5H10.4CH3.2Fe/c1-26(2,3)19-22-13-11-14-23(22)20-28(17-9-7-8-10-18-29)21-24-15-12-16-25(24)32(30,31)27(4,5)6;2*1-2-4-5-3-1;;;;;;/h22-25,29H,7-21H2,1-6H3;2*1-5H2;4*1H3;;/q;;;4*-1;2*+2.
What are the key properties of 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+))?
6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)) has a molecular weight of 783.89 g/mol, XLogP of 11.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-tert-butylsulfonylcyclopentyl)methyl-[[2-(2,2-dimethylpropyl)cyclopentyl]methyl]amino]hexan-1-ol;carbanide;bis(cyclopentane);bis(iron(2+)) is sourced from PubChem (CID 162279490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).