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

C55H110N4O6 — CID 175930970

IUPAC3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate
SMILESCCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)O.CCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC
InChIInChI=1S/C28H56N2O3.C27H54N2O3/c1-6-8-10-12-14-16-18-21-26(25-28(32)33-5)30(24-20-23-29(3)4)27(31)22-19-17-15-13-11-9-7-2;1-5-7-9-11-13-15-17-20-25(24-27(31)32)29(23-19-22-28(3)4)26(30)21-18-16-14-12-10-8-6-2/h26H,6-25H2,1-5H3;25H,5-24H2,1-4H3,(H,31,32)
InChIKeyIZCOAGBTANMMJT-UHFFFAOYSA-N
MW923.51 g/mol
LogP13.87
Rot. Bonds46

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

3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate (PubChem CID 175930970) has the molecular formula C55H110N4O6 and a molecular weight of 923.51 g/mol. Its IUPAC name is 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate.

Molecular Properties

Compound Name3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate
PubChem CID175930970
Molecular FormulaC55H110N4O6
Molecular Weight923.51 g/mol
Exact Mass922.84
IUPAC Name3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate
SMILESCCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)O.CCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC
InChIInChI=1S/C28H56N2O3.C27H54N2O3/c1-6-8-10-12-14-16-18-21-26(25-28(32)33-5)30(24-20-23-29(3)4)27(31)22-19-17-15-13-11-9-7-2;1-5-7-9-11-13-15-17-20-25(24-27(31)32)29(23-19-22-28(3)4)26(30)21-18-16-14-12-10-8-6-2/h26H,6-25H2,1-5H3;25H,5-24H2,1-4H3,(H,31,32)
InChIKeyIZCOAGBTANMMJT-UHFFFAOYSA-N
XLogP13.87
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.51
LogP ≤ 513.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
CID 169107453
3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate
CID 175930984
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate
CID 123456537
methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate
CID 170086666
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
N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
CID 146552015
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
methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate
CID 175930960
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;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate?
The IUPAC name of 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate (CID 175930970) is 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate.
What is the SMILES notation for 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate?
The canonical SMILES for 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate is CCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)O.CCCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC)CC(=O)OC.
What is the InChIKey of 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate?
The InChIKey is IZCOAGBTANMMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3.C27H54N2O3/c1-6-8-10-12-14-16-18-21-26(25-28(32)33-5)30(24-20-23-29(3)4)27(31)22-19-17-15-13-11-9-7-2;1-5-7-9-11-13-15-17-20-25(24-27(31)32)29(23-19-22-28(3)4)26(30)21-18-16-14-12-10-8-6-2/h26H,6-25H2,1-5H3;25H,5-24H2,1-4H3,(H,31,32).
What are the key properties of 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate?
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate has a molecular weight of 923.51 g/mol, XLogP of 13.87, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate is sourced from PubChem (CID 175930970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).