About (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)
(3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+) (PubChem CID 143698707) has the molecular formula C27H38N4O2W
and a molecular weight of 634.47 g/mol. Its IUPAC name is (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+).
Molecular Properties
| Compound Name | (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+) |
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| PubChem CID | 143698707 |
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| Molecular Formula | C27H38N4O2W |
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| Molecular Weight | 634.47 g/mol |
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| Exact Mass | 634.25 |
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| IUPAC Name | (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+) |
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| SMILES | CC(=O)c1cc([N-]N=O)ccc1C.CCCC(CCC(C)CC)c1ccc(C#N)cc1.C[NH-].[W+2] |
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| InChI | InChI=1S/C17H25N.C9H10N2O2.CH4N.W/c1-4-6-16(10-7-14(3)5-2)17-11-8-15(13-18)9-12-17;1-6-3-4-8(10-11-13)5-9(6)7(2)12;1-2;/h8-9,11-12,14,16H,4-7,10H2,1-3H3;3-5H,1-2H3,(H,10,13);2H,1H3;/q;;-1;+2/p-1 |
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| InChIKey | JKBAUKHAXZSEGQ-UHFFFAOYSA-M |
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| XLogP | 8.82 |
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| TPSA | 108.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.47 |
| LogP ≤ 5 | 8.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)?
The IUPAC name of (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+) (CID 143698707) is (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+).
What is the SMILES notation for (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)?
The canonical SMILES for (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+) is CC(=O)c1cc([N-]N=O)ccc1C.CCCC(CCC(C)CC)c1ccc(C#N)cc1.C[NH-].[W+2].
What is the InChIKey of (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)?
The InChIKey is JKBAUKHAXZSEGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N.C9H10N2O2.CH4N.W/c1-4-6-16(10-7-14(3)5-2)17-11-8-15(13-18)9-12-17;1-6-3-4-8(10-11-13)5-9(6)7(2)12;1-2;/h8-9,11-12,14,16H,4-7,10H2,1-3H3;3-5H,1-2H3,(H,10,13);2H,1H3;/q;;-1;+2/p-1.
What are the key properties of (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)?
(3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+) has a molecular weight of 634.47 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+) is sourced from PubChem (CID 143698707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).