3-(diethylamino)-7-nonylheptacosan-1-ol

C40H83NO — CID 57322633

IUPAC3-(diethylamino)-7-nonylheptacosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)CCCC(CCO)N(CC)CC
InChIInChI=1S/C40H83NO/c1-5-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-34-39(33-30-28-26-14-12-10-6-2)35-32-36-40(37-38-42)41(7-3)8-4/h39-40,42H,5-38H2,1-4H3
InChIKeyKRALNHJHWGCHIN-UHFFFAOYSA-N
MW594.11 g/mol
LogP13.44
Rot. Bonds36

About 3-(diethylamino)-7-nonylheptacosan-1-ol

3-(diethylamino)-7-nonylheptacosan-1-ol (PubChem CID 57322633) has the molecular formula C40H83NO and a molecular weight of 594.11 g/mol. Its IUPAC name is 3-(diethylamino)-7-nonylheptacosan-1-ol.

Molecular Properties

Compound Name3-(diethylamino)-7-nonylheptacosan-1-ol
PubChem CID57322633
Molecular FormulaC40H83NO
Molecular Weight594.11 g/mol
Exact Mass593.65
IUPAC Name3-(diethylamino)-7-nonylheptacosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)CCCC(CCO)N(CC)CC
InChIInChI=1S/C40H83NO/c1-5-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-34-39(33-30-28-26-14-12-10-6-2)35-32-36-40(37-38-42)41(7-3)8-4/h39-40,42H,5-38H2,1-4H3
InChIKeyKRALNHJHWGCHIN-UHFFFAOYSA-N
XLogP13.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 513.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(Dimethylamino)-3-methyloctan-1-ol
CID 11446792
2-Cyclononyl-1-methylazonan-4-ol
CID 18401827
7-[(7-Hydroxy-2-methylheptyl)-methylamino]-6-methylheptan-1-ol
CID 20312532
7-[Bis(7-hydroxy-2-methylheptyl)amino]-6-methylheptan-1-ol
CID 20470492
3-(1,6-Dimethylpiperidin-2-yl)butan-2-ol
CID 20707879
8-[Methyl(pentyl)amino]-7-[[methyl(pentyl)amino]methyl]octan-1-ol
CID 21130712
Tris(dioctylazanide);2-ethylhexan-1-ol;titanium(3+)
CID 21463956
Tris(didecylazanide);2-ethylhexan-1-ol;titanium(3+)
CID 21464003
Tris(dioctadecylazanide);2-ethylhexan-1-ol;titanium(3+)
CID 21464039
Bis(dioctylazanide);2-ethylhexan-1-ol;titanium(2+)
CID 21801931
Bis(1-hydroxypentadecan-3-yl)-dimethylazanium
CID 23166151
2-[Bis(3,7-dimethyloctyl)amino]butan-1-ol
CID 53638074

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-7-nonylheptacosan-1-ol?
The IUPAC name of 3-(diethylamino)-7-nonylheptacosan-1-ol (CID 57322633) is 3-(diethylamino)-7-nonylheptacosan-1-ol.
What is the SMILES notation for 3-(diethylamino)-7-nonylheptacosan-1-ol?
The canonical SMILES for 3-(diethylamino)-7-nonylheptacosan-1-ol is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)CCCC(CCO)N(CC)CC.
What is the InChIKey of 3-(diethylamino)-7-nonylheptacosan-1-ol?
The InChIKey is KRALNHJHWGCHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83NO/c1-5-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-34-39(33-30-28-26-14-12-10-6-2)35-32-36-40(37-38-42)41(7-3)8-4/h39-40,42H,5-38H2,1-4H3.
What are the key properties of 3-(diethylamino)-7-nonylheptacosan-1-ol?
3-(diethylamino)-7-nonylheptacosan-1-ol has a molecular weight of 594.11 g/mol, XLogP of 13.44, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-7-nonylheptacosan-1-ol is sourced from PubChem (CID 57322633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).