16-(dihexadecylamino)hexadecanenitrile

C48H96N2 — CID 139661963

IUPAC16-(dihexadecylamino)hexadecanenitrile
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C48H96N2/c1-3-5-7-9-11-13-15-17-22-26-30-34-38-42-46-50(47-43-39-35-31-27-23-18-16-14-12-10-8-6-4-2)48-44-40-36-32-28-24-20-19-21-25-29-33-37-41-45-49/h3-44,46-48H2,1-2H3
InChIKeyINQXVDRXIALMSX-UHFFFAOYSA-N
MW701.31 g/mol
LogP17.24
Rot. Bonds45

About 16-(dihexadecylamino)hexadecanenitrile

16-(dihexadecylamino)hexadecanenitrile (PubChem CID 139661963) has the molecular formula C48H96N2 and a molecular weight of 701.31 g/mol. Its IUPAC name is 16-(dihexadecylamino)hexadecanenitrile.

Molecular Properties

Compound Name16-(dihexadecylamino)hexadecanenitrile
PubChem CID139661963
Molecular FormulaC48H96N2
Molecular Weight701.31 g/mol
Exact Mass700.76
IUPAC Name16-(dihexadecylamino)hexadecanenitrile
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC#N
InChIInChI=1S/C48H96N2/c1-3-5-7-9-11-13-15-17-22-26-30-34-38-42-46-50(47-43-39-35-31-27-23-18-16-14-12-10-8-6-4-2)48-44-40-36-32-28-24-20-19-21-25-29-33-37-41-45-49/h3-44,46-48H2,1-2H3
InChIKeyINQXVDRXIALMSX-UHFFFAOYSA-N
XLogP17.24
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.31
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
7-(diethylamino)heptanenitrile
CID 3857194
3-[dodecyl(2-methylpropyl)amino]propanenitrile
CID 63517908
3-[2-methylpropyl(octyl)amino]propanenitrile
CID 63516603
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870
N,N-dipentyltridecan-1-amine
CID 139723521
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of 16-(dihexadecylamino)hexadecanenitrile?
The IUPAC name of 16-(dihexadecylamino)hexadecanenitrile (CID 139661963) is 16-(dihexadecylamino)hexadecanenitrile.
What is the SMILES notation for 16-(dihexadecylamino)hexadecanenitrile?
The canonical SMILES for 16-(dihexadecylamino)hexadecanenitrile is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC#N.
What is the InChIKey of 16-(dihexadecylamino)hexadecanenitrile?
The InChIKey is INQXVDRXIALMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N2/c1-3-5-7-9-11-13-15-17-22-26-30-34-38-42-46-50(47-43-39-35-31-27-23-18-16-14-12-10-8-6-4-2)48-44-40-36-32-28-24-20-19-21-25-29-33-37-41-45-49/h3-44,46-48H2,1-2H3.
What are the key properties of 16-(dihexadecylamino)hexadecanenitrile?
16-(dihexadecylamino)hexadecanenitrile has a molecular weight of 701.31 g/mol, XLogP of 17.24, 45 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(dihexadecylamino)hexadecanenitrile is sourced from PubChem (CID 139661963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).