3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid

C27H54N2O3 — CID 169107453

IUPAC3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid
SMILESCCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C27H54N2O3/c1-5-7-9-11-13-15-17-20-25(24-27(31)32)29(23-19-22-28(3)4)26(30)21-18-16-14-12-10-8-6-2/h25H,5-24H2,1-4H3,(H,31,32)
InChIKeyQGZQKSGCPVGWQA-UHFFFAOYSA-N
MW454.74 g/mol
LogP6.89
Rot. Bonds23

About 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid

3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid (PubChem CID 169107453) has the molecular formula C27H54N2O3 and a molecular weight of 454.74 g/mol. Its IUPAC name is 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid.

Molecular Properties

Compound Name3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid
PubChem CID169107453
Molecular FormulaC27H54N2O3
Molecular Weight454.74 g/mol
Exact Mass454.41
IUPAC Name3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid
SMILESCCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C27H54N2O3/c1-5-7-9-11-13-15-17-20-25(24-27(31)32)29(23-19-22-28(3)4)26(30)21-18-16-14-12-10-8-6-2/h25H,5-24H2,1-4H3,(H,31,32)
InChIKeyQGZQKSGCPVGWQA-UHFFFAOYSA-N
XLogP6.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate
CID 175930970
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
CID 146552015
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
N,N-bis[3-(dimethylamino)propyl]decanamide
CID 86204992
methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate
CID 123456537
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate
CID 169107752
10-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(10-decan-4-yloxy-10-oxodecanoyl)oxypropyl] decanedioate
CID 170657171

Frequently Asked Questions

What is the IUPAC name of 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid?
The IUPAC name of 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid (CID 169107453) is 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid.
What is the SMILES notation for 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid?
The canonical SMILES for 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid is CCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid?
The InChIKey is QGZQKSGCPVGWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O3/c1-5-7-9-11-13-15-17-20-25(24-27(31)32)29(23-19-22-28(3)4)26(30)21-18-16-14-12-10-8-6-2/h25H,5-24H2,1-4H3,(H,31,32).
What are the key properties of 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid?
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid has a molecular weight of 454.74 g/mol, XLogP of 6.89, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid is sourced from PubChem (CID 169107453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).