3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride

C38H80ClN — CID 173330478

IUPAC3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNCCC(C)CC(C)CCCCCCCCCCCCC.Cl
InChIInChI=1S/C38H79N.ClH/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-34-39-35-33-38(4)36-37(3)32-30-28-26-24-22-16-14-12-10-8-6-2;/h37-39H,5-36H2,1-4H3;1H
InChIKeyQUEVYUDBRLTDTL-UHFFFAOYSA-N
MW586.52 g/mol
LogP14.01
Rot. Bonds34

About 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride

3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride (PubChem CID 173330478) has the molecular formula C38H80ClN and a molecular weight of 586.52 g/mol. Its IUPAC name is 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride
PubChem CID173330478
Molecular FormulaC38H80ClN
Molecular Weight586.52 g/mol
Exact Mass585.60
IUPAC Name3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNCCC(C)CC(C)CCCCCCCCCCCCC.Cl
InChIInChI=1S/C38H79N.ClH/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-34-39-35-33-38(4)36-37(3)32-30-28-26-24-22-16-14-12-10-8-6-2;/h37-39H,5-36H2,1-4H3;1H
InChIKeyQUEVYUDBRLTDTL-UHFFFAOYSA-N
XLogP14.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 514.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 174260797
7-methyl-N-propyltridecan-1-amine
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6,8-dimethylhexadecane
CID 91185725
3-(nonadecylamino)propane-1,1-diol;hydrochloride
CID 173363692
3-(dodecylamino)propane-1,1-diol;hydrochloride
CID 173003690
N-(3-methylbutyl)heptan-1-amine
CID 22348867
N-(6-methylheptyl)octadecan-1-amine
CID 162253708
N-hexadecyl-18-methylnonadecan-1-amine
CID 158287107
15,19,21-trimethylheptatriacontane
CID 20837834
(4R,6S)-4,6-dimethyldodecane
CID 162976966
5,15,17-trimethylpentatriacontane
CID 172565406
N-hexylhexan-1-amine;hydrochloride
CID 519999

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride?
The IUPAC name of 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride (CID 173330478) is 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride?
The canonical SMILES for 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCCCNCCC(C)CC(C)CCCCCCCCCCCCC.Cl.
What is the InChIKey of 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride?
The InChIKey is QUEVYUDBRLTDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79N.ClH/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-34-39-35-33-38(4)36-37(3)32-30-28-26-24-22-16-14-12-10-8-6-2;/h37-39H,5-36H2,1-4H3;1H.
What are the key properties of 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride?
3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride has a molecular weight of 586.52 g/mol, XLogP of 14.01, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride is sourced from PubChem (CID 173330478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).