About chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol
chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol (PubChem CID 15971141) has the molecular formula C30H33ClNOPPd
and a molecular weight of 596.45 g/mol. Its IUPAC name is chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol.
Molecular Properties
| Compound Name | chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol |
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| PubChem CID | 15971141 |
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| Molecular Formula | C30H33ClNOPPd |
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| Molecular Weight | 596.45 g/mol |
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| Exact Mass | 595.10 |
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| IUPAC Name | chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol |
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| SMILES | C[C@@H](N)c1c[c-]cc2ccccc12.Cl[Pd+].O[C@H]1CCCC[C@@H]1P(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C18H21OP.C12H12N.ClH.Pd/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;;/h1-6,9-12,17-19H,7-8,13-14H2;2-3,5-9H,13H2,1H3;1H;/q;-1;;+2/p-1/t17-,18-;9-;;/m01../s1 |
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| InChIKey | KCWHXOFOPQZSSJ-BCABAJGJSA-M |
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| XLogP | 6.77 |
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| TPSA | 46.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.45 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol?
The IUPAC name of chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol (CID 15971141) is chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol.
What is the SMILES notation for chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol?
The canonical SMILES for chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol is C[C@@H](N)c1c[c-]cc2ccccc12.Cl[Pd+].O[C@H]1CCCC[C@@H]1P(c1ccccc1)c1ccccc1.
What is the InChIKey of chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol?
The InChIKey is KCWHXOFOPQZSSJ-BCABAJGJSA-M. The full InChI is InChI=1S/C18H21OP.C12H12N.ClH.Pd/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;;/h1-6,9-12,17-19H,7-8,13-14H2;2-3,5-9H,13H2,1H3;1H;/q;-1;;+2/p-1/t17-,18-;9-;;/m01../s1.
What are the key properties of chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol?
chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol has a molecular weight of 596.45 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloropalladium(1+);(1R)-1-(3H-naphthalen-3-id-1-yl)ethanamine;trans-(1S,2S)-2-diphenylphosphanylcyclohexan-1-ol is sourced from PubChem (CID 15971141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).