About dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride
dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride (PubChem CID 160923724) has the molecular formula C21H44BrClK2N2O5
and a molecular weight of 598.15 g/mol. Its IUPAC name is dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride.
Molecular Properties
| Compound Name | dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride |
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| PubChem CID | 160923724 |
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| Molecular Formula | C21H44BrClK2N2O5 |
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| Molecular Weight | 598.15 g/mol |
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| Exact Mass | 596.14 |
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| IUPAC Name | dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride |
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| SMILES | CC(C)CCBr.CC(C)CCN1CCC(=O)CC1.Cl.O=C1CCNCC1.O=CO[O-].[H-].[H][H].[K+].[K+] |
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| InChI | InChI=1S/C10H19NO.C5H11Br.C5H9NO.CH2O3.ClH.2K.H2.H/c1-9(2)3-6-11-7-4-10(12)5-8-11;1-5(2)3-4-6;7-5-1-3-6-4-2-5;2-1-4-3;;;;;/h9H,3-8H2,1-2H3;5H,3-4H2,1-2H3;6H,1-4H2;1,3H;1H;;;1H;/q;;;;;2*+1;;-1/p-1 |
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| InChIKey | OZPYLVCVDRQQPD-UHFFFAOYSA-M |
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| XLogP | -2.71 |
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| TPSA | 98.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 598.15 |
| LogP ≤ 5 | -2.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride?
The IUPAC name of dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride (CID 160923724) is dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride.
What is the SMILES notation for dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride?
The canonical SMILES for dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride is CC(C)CCBr.CC(C)CCN1CCC(=O)CC1.Cl.O=C1CCNCC1.O=CO[O-].[H-].[H][H].[K+].[K+].
What is the InChIKey of dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride?
The InChIKey is OZPYLVCVDRQQPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19NO.C5H11Br.C5H9NO.CH2O3.ClH.2K.H2.H/c1-9(2)3-6-11-7-4-10(12)5-8-11;1-5(2)3-4-6;7-5-1-3-6-4-2-5;2-1-4-3;;;;;/h9H,3-8H2,1-2H3;5H,3-4H2,1-2H3;6H,1-4H2;1,3H;1H;;;1H;/q;;;;;2*+1;;-1/p-1.
What are the key properties of dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride?
dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride has a molecular weight of 598.15 g/mol, XLogP of -2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-bromo-3-methylbutane;hydride;1-(3-methylbutyl)piperidin-4-one;molecular hydrogen;oxido formate;piperidin-4-one;hydrochloride is sourced from PubChem (CID 160923724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).