7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile

C46H84N2O — CID 67681122

IUPAC7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile
SMILESN#CCCCCCCC1(OC2(CCCCCCC#N)CCCCCCCCCCCCCCC2)CCCCCCCCCCCCCCC1
InChIInChI=1S/C46H84N2O/c47-43-35-27-19-25-33-41-45(37-29-21-15-11-7-3-1-4-8-12-16-22-30-38-45)49-46(42-34-26-20-28-36-44-48)39-31-23-17-13-9-5-2-6-10-14-18-24-32-40-46/h1-42H2
InChIKeyZYEQNKIGRVIUEI-UHFFFAOYSA-N
MW681.19 g/mol
LogP15.94
Rot. Bonds14

About 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile

7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile (PubChem CID 67681122) has the molecular formula C46H84N2O and a molecular weight of 681.19 g/mol. Its IUPAC name is 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile.

Molecular Properties

Compound Name7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile
PubChem CID67681122
Molecular FormulaC46H84N2O
Molecular Weight681.19 g/mol
Exact Mass680.66
IUPAC Name7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile
SMILESN#CCCCCCCC1(OC2(CCCCCCC#N)CCCCCCCCCCCCCCC2)CCCCCCCCCCCCCCC1
InChIInChI=1S/C46H84N2O/c47-43-35-27-19-25-33-41-45(37-29-21-15-11-7-3-1-4-8-12-16-22-30-38-45)49-46(42-34-26-20-28-36-44-48)39-31-23-17-13-9-5-2-6-10-14-18-24-32-40-46/h1-42H2
InChIKeyZYEQNKIGRVIUEI-UHFFFAOYSA-N
XLogP15.94
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.19
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile?
The IUPAC name of 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile (CID 67681122) is 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile.
What is the SMILES notation for 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile?
The canonical SMILES for 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile is N#CCCCCCCC1(OC2(CCCCCCC#N)CCCCCCCCCCCCCCC2)CCCCCCCCCCCCCCC1.
What is the InChIKey of 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile?
The InChIKey is ZYEQNKIGRVIUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N2O/c47-43-35-27-19-25-33-41-45(37-29-21-15-11-7-3-1-4-8-12-16-22-30-38-45)49-46(42-34-26-20-28-36-44-48)39-31-23-17-13-9-5-2-6-10-14-18-24-32-40-46/h1-42H2.
What are the key properties of 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile?
7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile has a molecular weight of 681.19 g/mol, XLogP of 15.94, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-(6-cyanohexyl)cyclohexadecyl]oxycyclohexadecyl]heptanenitrile is sourced from PubChem (CID 67681122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).