11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium

C40H76N6O4+2 — CID 101449034

IUPAC11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
SMILESCC(C#N)(CCC(=O)OCCCCCCCCCCC[N+](C)(C)C)/N=N/C(C)(C#N)CCC(=O)OCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C40H76N6O4/c1-39(35-41,29-27-37(47)49-33-25-21-17-13-9-11-15-19-23-31-45(3,4)5)43-44-40(2,36-42)30-28-38(48)50-34-26-22-18-14-10-12-16-20-24-32-46(6,7)8/h9-34H2,1-8H3/q+2/b44-43+
InChIKeyDWVHTXVZJJSIML-VGFSZAGXSA-N
MW705.09 g/mol
LogP9.08
Rot. Bonds32

About 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium

11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium (PubChem CID 101449034) has the molecular formula C40H76N6O4+2 and a molecular weight of 705.09 g/mol. Its IUPAC name is 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium.

Molecular Properties

Compound Name11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
PubChem CID101449034
Molecular FormulaC40H76N6O4+2
Molecular Weight705.09 g/mol
Exact Mass704.59
IUPAC Name11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
SMILESCC(C#N)(CCC(=O)OCCCCCCCCCCC[N+](C)(C)C)/N=N/C(C)(C#N)CCC(=O)OCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C40H76N6O4/c1-39(35-41,29-27-37(47)49-33-25-21-17-13-9-11-15-19-23-31-45(3,4)5)43-44-40(2,36-42)30-28-38(48)50-34-26-22-18-14-10-12-16-20-24-32-46(6,7)8/h9-34H2,1-8H3/q+2/b44-43+
InChIKeyDWVHTXVZJJSIML-VGFSZAGXSA-N
XLogP9.08
TPSA124.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.09
LogP ≤ 59.08
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 101485397
3-[chloro(dimethyl)silyl]propyl 4-[[5-[3-[chloro(dimethyl)silyl]propoxy]-2-cyano-5-hydroxypentan-2-yl]diazenyl]-4-cyanopentanoate
CID 59772181
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
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
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
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
CID 133112697
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-oxohexan-2-yl)diazenyl]pentanamide
CID 167208165

Frequently Asked Questions

What is the IUPAC name of 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium?
The IUPAC name of 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium (CID 101449034) is 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium.
What is the SMILES notation for 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium?
The canonical SMILES for 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium is CC(C#N)(CCC(=O)OCCCCCCCCCCC[N+](C)(C)C)/N=N/C(C)(C#N)CCC(=O)OCCCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium?
The InChIKey is DWVHTXVZJJSIML-VGFSZAGXSA-N. The full InChI is InChI=1S/C40H76N6O4/c1-39(35-41,29-27-37(47)49-33-25-21-17-13-9-11-15-19-23-31-45(3,4)5)43-44-40(2,36-42)30-28-38(48)50-34-26-22-18-14-10-12-16-20-24-32-46(6,7)8/h9-34H2,1-8H3/q+2/b44-43+.
What are the key properties of 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium?
11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium has a molecular weight of 705.09 g/mol, XLogP of 9.08, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium is sourced from PubChem (CID 101449034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).