2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate

C33H68N2O2 — CID 169107676

IUPAC2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OCC(CCCCCC)CCCCCCCC)NCCCN(C)C
InChIInChI=1S/C33H68N2O2/c1-6-9-12-15-17-19-22-26-32(34-27-23-28-35(4)5)29-33(36)37-30-31(24-20-14-11-8-3)25-21-18-16-13-10-7-2/h31-32,34H,6-30H2,1-5H3
InChIKeyNRVKHLGXOMOYKU-UHFFFAOYSA-N
MW524.92 g/mol
LogP9.31
Rot. Bonds29

About 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate

2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate (PubChem CID 169107676) has the molecular formula C33H68N2O2 and a molecular weight of 524.92 g/mol. Its IUPAC name is 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate.

Molecular Properties

Compound Name2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
PubChem CID169107676
Molecular FormulaC33H68N2O2
Molecular Weight524.92 g/mol
Exact Mass524.53
IUPAC Name2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OCC(CCCCCC)CCCCCCCC)NCCCN(C)C
InChIInChI=1S/C33H68N2O2/c1-6-9-12-15-17-19-22-26-32(34-27-23-28-35(4)5)29-33(36)37-30-31(24-20-14-11-8-3)25-21-18-16-13-10-7-2/h31-32,34H,6-30H2,1-5H3
InChIKeyNRVKHLGXOMOYKU-UHFFFAOYSA-N
XLogP9.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 59.31
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-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
CID 142531444
3-[3-(dimethylamino)propylamino]dodecan-1-ol
CID 169107448
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
2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
CID 171658683
2-decyltetradecyl propanoate
CID 160958817
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate?
The IUPAC name of 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate (CID 169107676) is 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate.
What is the SMILES notation for 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate?
The canonical SMILES for 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate is CCCCCCCCCC(CC(=O)OCC(CCCCCC)CCCCCCCC)NCCCN(C)C.
What is the InChIKey of 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate?
The InChIKey is NRVKHLGXOMOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68N2O2/c1-6-9-12-15-17-19-22-26-32(34-27-23-28-35(4)5)29-33(36)37-30-31(24-20-14-11-8-3)25-21-18-16-13-10-7-2/h31-32,34H,6-30H2,1-5H3.
What are the key properties of 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate?
2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate has a molecular weight of 524.92 g/mol, XLogP of 9.31, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate is sourced from PubChem (CID 169107676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).