11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate

C36H64Cl4N4O4Si2 — CID 101485397

IUPAC11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
SMILESCC(C#N)(CCC(=O)OCCCCCCCCCCC[Si](C)(Cl)Cl)/N=N/C(C)(C#N)CCC(=O)OCCCCCCCCCCC[Si](C)(Cl)Cl
InChIInChI=1S/C36H64Cl4N4O4Si2/c1-35(31-41,25-23-33(45)47-27-19-15-11-7-5-9-13-17-21-29-49(3,37)38)43-44-36(2,32-42)26-24-34(46)48-28-20-16-12-8-6-10-14-18-22-30-50(4,39)40/h5-30H2,1-4H3/b44-43+
InChIKeyPEQOYHCPSFHWRE-VGFSZAGXSA-N
MW814.92 g/mol
LogP12.77
Rot. Bonds32

About 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate

11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate (PubChem CID 101485397) has the molecular formula C36H64Cl4N4O4Si2 and a molecular weight of 814.92 g/mol. Its IUPAC name is 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate.

Molecular Properties

Compound Name11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
PubChem CID101485397
Molecular FormulaC36H64Cl4N4O4Si2
Molecular Weight814.92 g/mol
Exact Mass812.32
IUPAC Name11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
SMILESCC(C#N)(CCC(=O)OCCCCCCCCCCC[Si](C)(Cl)Cl)/N=N/C(C)(C#N)CCC(=O)OCCCCCCCCCCC[Si](C)(Cl)Cl
InChIInChI=1S/C36H64Cl4N4O4Si2/c1-35(31-41,25-23-33(45)47-27-19-15-11-7-5-9-13-17-21-29-49(3,37)38)43-44-36(2,32-42)26-24-34(46)48-28-20-16-12-8-6-10-14-18-22-30-50(4,39)40/h5-30H2,1-4H3/b44-43+
InChIKeyPEQOYHCPSFHWRE-VGFSZAGXSA-N
XLogP12.77
TPSA124.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.92
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate with MolForge

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Related Compounds

11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
CID 101449034
3-[chloro(dimethyl)silyl]propyl 4-[[5-[3-[chloro(dimethyl)silyl]propoxy]-2-cyano-5-hydroxypentan-2-yl]diazenyl]-4-cyanopentanoate
CID 59772181
2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 4-[[5-[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethoxy]-2-methyl-5-oxopentan-2-yl]diazenyl]-4-cyanopentanoate
CID 140732053
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 87157374
5-[dichloro(methyl)silyl]pentyl prop-2-enoate
CID 171535330
3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
butyl 4-cyano-4-methylpentanoate
CID 123643608
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
4-cyano-4-[(2-cyano-5-oxohexan-2-yl)diazenyl]pentanamide
CID 167208165
octadecyl 4,4-dimethylpentanoate
CID 174604601
ethyl 4-[dichloro(methyl)silyl]butanoate
CID 134882553

Frequently Asked Questions

What is the IUPAC name of 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The IUPAC name of 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate (CID 101485397) is 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate.
What is the SMILES notation for 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The canonical SMILES for 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate is CC(C#N)(CCC(=O)OCCCCCCCCCCC[Si](C)(Cl)Cl)/N=N/C(C)(C#N)CCC(=O)OCCCCCCCCCCC[Si](C)(Cl)Cl.
What is the InChIKey of 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The InChIKey is PEQOYHCPSFHWRE-VGFSZAGXSA-N. The full InChI is InChI=1S/C36H64Cl4N4O4Si2/c1-35(31-41,25-23-33(45)47-27-19-15-11-7-5-9-13-17-21-29-49(3,37)38)43-44-36(2,32-42)26-24-34(46)48-28-20-16-12-8-6-10-14-18-22-30-50(4,39)40/h5-30H2,1-4H3/b44-43+.
What are the key properties of 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate has a molecular weight of 814.92 g/mol, XLogP of 12.77, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate is sourced from PubChem (CID 101485397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).