[3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C52H99N2O8P — CID 129232528

IUPAC[3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCC#N)OCCN1CCC(CCC)CC1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H99N2O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-51(55)58-47-50(62-52(56)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)48-61-63(57,59-45-35-41-53)60-46-44-54-42-39-49(36-6-3)40-43-54/h49-50H,4-40,42-48H2,1-3H3
InChIKeyBGGZVJKWAJRFFM-UHFFFAOYSA-N
MW911.34 g/mol
LogP15.55
Rot. Bonds47

About [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 129232528) has the molecular formula C52H99N2O8P and a molecular weight of 911.34 g/mol. Its IUPAC name is [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID129232528
Molecular FormulaC52H99N2O8P
Molecular Weight911.34 g/mol
Exact Mass910.71
IUPAC Name[3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCC#N)OCCN1CCC(CCC)CC1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H99N2O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-51(55)58-47-50(62-52(56)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)48-61-63(57,59-45-35-41-53)60-46-44-54-42-39-49(36-6-3)40-43-54/h49-50H,4-40,42-48H2,1-3H3
InChIKeyBGGZVJKWAJRFFM-UHFFFAOYSA-N
XLogP15.55
TPSA124.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.34
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 123805827
(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
CID 158292375
2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 11700608
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647625
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647624
2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 169068792
2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride
CID 165429905
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] dodecanoate
CID 134724273
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
CID 52928691
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 129232528) is [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCC#N)OCCN1CCC(CCC)CC1)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is BGGZVJKWAJRFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99N2O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-51(55)58-47-50(62-52(56)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)48-61-63(57,59-45-35-41-53)60-46-44-54-42-39-49(36-6-3)40-43-54/h49-50H,4-40,42-48H2,1-3H3.
What are the key properties of [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 911.34 g/mol, XLogP of 15.55, 47 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyanoethoxy-[2-(4-propylpiperidin-1-yl)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 129232528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).