(3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)

C27H38N4O2W — CID 143698707

IUPAC(3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)
SMILESCC(=O)c1cc([N-]N=O)ccc1C.CCCC(CCC(C)CC)c1ccc(C#N)cc1.C[NH-].[W+2]
InChIInChI=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
InChIKeyJKBAUKHAXZSEGQ-UHFFFAOYSA-M
MW634.47 g/mol
LogP8.82
Rot. Bonds10

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+)
PubChem CID143698707
Molecular FormulaC27H38N4O2W
Molecular Weight634.47 g/mol
Exact Mass634.25
IUPAC Name(3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)
SMILESCC(=O)c1cc([N-]N=O)ccc1C.CCCC(CCC(C)CC)c1ccc(C#N)cc1.C[NH-].[W+2]
InChIInChI=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
InChIKeyJKBAUKHAXZSEGQ-UHFFFAOYSA-M
XLogP8.82
TPSA108.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.47
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[4-(7-methylnonan-4-yl)phenyl]ethanone
CID 143452175
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
4-dodecan-6-ylbenzonitrile
CID 143747223
4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile
CID 144872558
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
CID 65055571
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane
CID 143134594
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446

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).