N-docosyldocosan-1-amine;hydrochloride

C44H92ClN — CID 173181498

IUPACN-docosyldocosan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C44H91N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h45H,3-44H2,1-2H3;1H
InChIKeyJHJPNVWVPYEHFK-UHFFFAOYSA-N
MW670.68 g/mol
LogP16.64
Rot. Bonds42

About N-docosyldocosan-1-amine;hydrochloride

N-docosyldocosan-1-amine;hydrochloride (PubChem CID 173181498) has the molecular formula C44H92ClN and a molecular weight of 670.68 g/mol. Its IUPAC name is N-docosyldocosan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-docosyldocosan-1-amine;hydrochloride
PubChem CID173181498
Molecular FormulaC44H92ClN
Molecular Weight670.68 g/mol
Exact Mass669.69
IUPAC NameN-docosyldocosan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C44H91N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h45H,3-44H2,1-2H3;1H
InChIKeyJHJPNVWVPYEHFK-UHFFFAOYSA-N
XLogP16.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds42
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 516.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-docosyldocosan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hexylhexan-1-amine;hydrochloride
CID 519999
N-octylnonan-1-amine;hydrochloride
CID 90480847
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-pentylpentan-1-amine;hydrochloride
CID 520044
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N,N'-diheptylhexane-1,6-diamine
CID 3028571
methane;N-octyloctan-1-amine
CID 87294693
N-butyltetradecan-1-amine
CID 3548872
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
N-hexylhexan-1-amine;N-methylmethanamine
CID 157403903

Frequently Asked Questions

What is the IUPAC name of N-docosyldocosan-1-amine;hydrochloride?
The IUPAC name of N-docosyldocosan-1-amine;hydrochloride (CID 173181498) is N-docosyldocosan-1-amine;hydrochloride.
What is the SMILES notation for N-docosyldocosan-1-amine;hydrochloride?
The canonical SMILES for N-docosyldocosan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of N-docosyldocosan-1-amine;hydrochloride?
The InChIKey is JHJPNVWVPYEHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h45H,3-44H2,1-2H3;1H.
What are the key properties of N-docosyldocosan-1-amine;hydrochloride?
N-docosyldocosan-1-amine;hydrochloride has a molecular weight of 670.68 g/mol, XLogP of 16.64, 42 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-docosyldocosan-1-amine;hydrochloride is sourced from PubChem (CID 173181498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).