2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H83NO8P+ — CID 138239654

IUPAC2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h18-19,40H,6-17,20-39H2,1-5H3/p+1/b19-18-
InChIKeyPUGYKEKIIRUVRY-HNENSFHCSA-O
MW761.10 g/mol
LogP11.80
Rot. Bonds39

About 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138239654) has the molecular formula C42H83NO8P+ and a molecular weight of 761.10 g/mol. Its IUPAC name is 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138239654
Molecular FormulaC42H83NO8P+
Molecular Weight761.10 g/mol
Exact Mass760.59
IUPAC Name2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h18-19,40H,6-17,20-39H2,1-5H3/p+1/b19-18-
InChIKeyPUGYKEKIIRUVRY-HNENSFHCSA-O
XLogP11.80
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.10
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923522
2-[[(2R)-3-dodecanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134782514
2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134718577
2-[[(2R)-3-decanoyloxy-2-[(E)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754122
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138215478
2-[[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138305184
2-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313343
2-[hydroxy-[(2R)-3-[(Z)-nonadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922996
2-[[(2S)-3-[(E)-docos-13-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134785631
2-[[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138212479
2-[[(2S)-3-henicosanoyloxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134741199
2-[[(2R)-2-hexadecanoyloxy-3-octadec-9-enoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 54282614

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138239654) is 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PUGYKEKIIRUVRY-HNENSFHCSA-O. The full InChI is InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-15-13-11-9-7-2/h18-19,40H,6-17,20-39H2,1-5H3/p+1/b19-18-.
What are the key properties of 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 761.10 g/mol, XLogP of 11.80, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-docos-13-enoyl]oxy-3-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138239654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).