diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

C56H108N2O5 — CID 164814022

IUPACdiundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCCC(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OC(CCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCC)CCCCCC
InChIInChI=1S/C56H108N2O5/c1-6-11-16-23-32-44-54(59)58(50-37-49-57-47-35-36-48-57)51(38-28-24-19-21-26-33-45-55(60)62-52(40-14-9-4)42-30-17-12-7-2)39-29-25-20-22-27-34-46-56(61)63-53(41-15-10-5)43-31-18-13-8-3/h51-53H,6-50H2,1-5H3
InChIKeySIGIMZUMSSPVCL-UHFFFAOYSA-N
MW889.49 g/mol
LogP16.42
Rot. Bonds47

About diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (PubChem CID 164814022) has the molecular formula C56H108N2O5 and a molecular weight of 889.49 g/mol. Its IUPAC name is diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.

Molecular Properties

Compound Namediundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
PubChem CID164814022
Molecular FormulaC56H108N2O5
Molecular Weight889.49 g/mol
Exact Mass888.83
IUPAC Namediundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCCC(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OC(CCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCC)CCCCCC
InChIInChI=1S/C56H108N2O5/c1-6-11-16-23-32-44-54(59)58(50-37-49-57-47-35-36-48-57)51(38-28-24-19-21-26-33-45-55(60)62-52(40-14-9-4)42-30-17-12-7-2)39-29-25-20-22-27-34-46-56(61)63-53(41-15-10-5)43-31-18-13-8-3/h51-53H,6-50H2,1-5H3
InChIKeySIGIMZUMSSPVCL-UHFFFAOYSA-N
XLogP16.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.49
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 171659041
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
CID 171640456
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate
CID 154993819
[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate
CID 177227039
bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 174286493
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate
CID 170771321
pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597

Frequently Asked Questions

What is the IUPAC name of diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The IUPAC name of diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (CID 164814022) is diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.
What is the SMILES notation for diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The canonical SMILES for diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is CCCCCCCC(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OC(CCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCC)CCCCCC.
What is the InChIKey of diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The InChIKey is SIGIMZUMSSPVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H108N2O5/c1-6-11-16-23-32-44-54(59)58(50-37-49-57-47-35-36-48-57)51(38-28-24-19-21-26-33-45-55(60)62-52(40-14-9-4)42-30-17-12-7-2)39-29-25-20-22-27-34-46-56(61)63-53(41-15-10-5)43-31-18-13-8-3/h51-53H,6-50H2,1-5H3.
What are the key properties of diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate has a molecular weight of 889.49 g/mol, XLogP of 16.42, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is sourced from PubChem (CID 164814022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).