N',N'-dioctadecylhexane-1,6-diamine

C42H88N2 — CID 142629874

IUPACN',N'-dioctadecylhexane-1,6-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCN)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H88N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40-44(42-38-34-31-35-39-43)41-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
InChIKeyJOHZDKOYVCYDPJ-UHFFFAOYSA-N
MW621.18 g/mol
LogP14.33
Rot. Bonds40

About N',N'-dioctadecylhexane-1,6-diamine

N',N'-dioctadecylhexane-1,6-diamine (PubChem CID 142629874) has the molecular formula C42H88N2 and a molecular weight of 621.18 g/mol. Its IUPAC name is N',N'-dioctadecylhexane-1,6-diamine.

Molecular Properties

Compound NameN',N'-dioctadecylhexane-1,6-diamine
PubChem CID142629874
Molecular FormulaC42H88N2
Molecular Weight621.18 g/mol
Exact Mass620.69
IUPAC NameN',N'-dioctadecylhexane-1,6-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCN)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H88N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40-44(42-38-34-31-35-39-43)41-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
InChIKeyJOHZDKOYVCYDPJ-UHFFFAOYSA-N
XLogP14.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 514.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N',N'-dioctadecylhexane-1,6-diamine 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'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
N',N'-di(nonyl)pentane-1,5-diamine
CID 142498859
N,N-didodecyldodecan-1-amine;dodecan-1-amine
CID 161417481
N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
CID 10955355
N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
CID 162265791
N'-(2-aminoethyl)-N'-hexylethane-1,2-diamine
CID 62923108
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
CID 175208767
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylpentadecan-1-amine
CID 139722952

Frequently Asked Questions

What is the IUPAC name of N',N'-dioctadecylhexane-1,6-diamine?
The IUPAC name of N',N'-dioctadecylhexane-1,6-diamine (CID 142629874) is N',N'-dioctadecylhexane-1,6-diamine.
What is the SMILES notation for N',N'-dioctadecylhexane-1,6-diamine?
The canonical SMILES for N',N'-dioctadecylhexane-1,6-diamine is CCCCCCCCCCCCCCCCCCN(CCCCCCN)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N',N'-dioctadecylhexane-1,6-diamine?
The InChIKey is JOHZDKOYVCYDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40-44(42-38-34-31-35-39-43)41-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3.
What are the key properties of N',N'-dioctadecylhexane-1,6-diamine?
N',N'-dioctadecylhexane-1,6-diamine has a molecular weight of 621.18 g/mol, XLogP of 14.33, 40 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dioctadecylhexane-1,6-diamine is sourced from PubChem (CID 142629874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).