2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate

C29H60N2O2 — CID 177227224

IUPAC2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCNCCN(C)C
InChIInChI=1S/C29H60N2O2/c1-5-7-9-11-14-18-22-28(21-17-10-8-6-2)27-33-29(32)23-19-15-12-13-16-20-24-30-25-26-31(3)4/h28,30H,5-27H2,1-4H3
InChIKeyVPSIPKUFOFLEES-UHFFFAOYSA-N
MW468.81 g/mol
LogP7.75
Rot. Bonds26

About 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate

2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate (PubChem CID 177227224) has the molecular formula C29H60N2O2 and a molecular weight of 468.81 g/mol. Its IUPAC name is 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate.

Molecular Properties

Compound Name2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
PubChem CID177227224
Molecular FormulaC29H60N2O2
Molecular Weight468.81 g/mol
Exact Mass468.47
IUPAC Name2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCNCCN(C)C
InChIInChI=1S/C29H60N2O2/c1-5-7-9-11-14-18-22-28(21-17-10-8-6-2)27-33-29(32)23-19-15-12-13-16-20-24-30-25-26-31(3)4/h28,30H,5-27H2,1-4H3
InChIKeyVPSIPKUFOFLEES-UHFFFAOYSA-N
XLogP7.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 57.75
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-octyldecyl 7-(2-hydroxyethylamino)heptanoate
CID 169317647
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
CID 175392355
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate?
The IUPAC name of 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate (CID 177227224) is 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate.
What is the SMILES notation for 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate?
The canonical SMILES for 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCNCCN(C)C.
What is the InChIKey of 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate?
The InChIKey is VPSIPKUFOFLEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2O2/c1-5-7-9-11-14-18-22-28(21-17-10-8-6-2)27-33-29(32)23-19-15-12-13-16-20-24-30-25-26-31(3)4/h28,30H,5-27H2,1-4H3.
What are the key properties of 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate?
2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate has a molecular weight of 468.81 g/mol, XLogP of 7.75, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate is sourced from PubChem (CID 177227224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).