2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate

C39H80N2O2 — CID 169107599

IUPAC2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
SMILESCCCCCCCCCCC(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCN(C)C
InChIInChI=1S/C39H80N2O2/c1-6-9-12-15-17-18-20-25-31-38(40-34-28-35-41(4)5)32-26-21-22-27-33-39(42)43-36-37(29-23-14-11-8-3)30-24-19-16-13-10-7-2/h37-38,40H,6-36H2,1-5H3
InChIKeyWESUPRRKJDIMTK-UHFFFAOYSA-N
MW609.08 g/mol
LogP11.65
Rot. Bonds35

About 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate

2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate (PubChem CID 169107599) has the molecular formula C39H80N2O2 and a molecular weight of 609.08 g/mol. Its IUPAC name is 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
PubChem CID169107599
Molecular FormulaC39H80N2O2
Molecular Weight609.08 g/mol
Exact Mass608.62
IUPAC Name2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
SMILESCCCCCCCCCCC(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCN(C)C
InChIInChI=1S/C39H80N2O2/c1-6-9-12-15-17-18-20-25-31-38(40-34-28-35-41(4)5)32-26-21-22-27-33-39(42)43-36-37(29-23-14-11-8-3)30-24-19-16-13-10-7-2/h37-38,40H,6-36H2,1-5H3
InChIKeyWESUPRRKJDIMTK-UHFFFAOYSA-N
XLogP11.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
CID 169107676
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
CID 142531444
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558
2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
CID 171658683
2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
CID 177227224
1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
CID 170657145
1-O-[2-[3-(dimethylamino)propylamino]-3-(8-oxo-8-undecan-3-yloxyoctanoyl)oxypropyl] 8-O-undecan-3-yl octanedioate
CID 170657201
[2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227093
bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
CID 167279622
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate?
The IUPAC name of 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate (CID 169107599) is 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate.
What is the SMILES notation for 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate?
The canonical SMILES for 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate is CCCCCCCCCCC(CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)NCCCN(C)C.
What is the InChIKey of 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate?
The InChIKey is WESUPRRKJDIMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N2O2/c1-6-9-12-15-17-18-20-25-31-38(40-34-28-35-41(4)5)32-26-21-22-27-33-39(42)43-36-37(29-23-14-11-8-3)30-24-19-16-13-10-7-2/h37-38,40H,6-36H2,1-5H3.
What are the key properties of 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate?
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate has a molecular weight of 609.08 g/mol, XLogP of 11.65, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate is sourced from PubChem (CID 169107599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).