2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H85NO8P+ — CID 123980865

IUPAC2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCC(O)CC(OC(=O)CCCCCCCCCCCCCCC)[C@H](CO)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(45)37-40(41(38-44)51-52(47,48)49-36-35-43(3,4)5)50-42(46)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,39-41,44-45H,6-19,21,23-38H2,1-5H3/p+1/t39?,40?,41-/m0/s1
InChIKeyPKJYTPWYHRQVPZ-OILUCNTLSA-O
MW763.11 g/mol
LogP10.98
Rot. Bonds39

About 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 123980865) has the molecular formula C42H85NO8P+ and a molecular weight of 763.11 g/mol. Its IUPAC name is 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID123980865
Molecular FormulaC42H85NO8P+
Molecular Weight763.11 g/mol
Exact Mass762.60
IUPAC Name2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCC(O)CC(OC(=O)CCCCCCCCCCCCCCC)[C@H](CO)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(45)37-40(41(38-44)51-52(47,48)49-36-35-43(3,4)5)50-42(46)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,39-41,44-45H,6-19,21,23-38H2,1-5H3/p+1/t39?,40?,41-/m0/s1
InChIKeyPKJYTPWYHRQVPZ-OILUCNTLSA-O
XLogP10.98
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.11
LogP ≤ 510.98
H-Bond Donors ≤ 53
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'}

Analyze 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87114391
2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 126650024
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313987
2-[hydroxy-[(2R)-2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313986
2-[[(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 42607443
2-[hydroxy-[(2R)-2-hydroxy-3-icos-13-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163188127
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204502
2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87944746
2-[[(2R)-1,2-di(tetradecanoyloxy)pentan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102084857
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347
2-[[2-decanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165276752
2-[[3-[(Z)-docos-13-enoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165320081

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 123980865) is 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC=CCCCCCCC(O)CC(OC(=O)CCCCCCCCCCCCCCC)[C@H](CO)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PKJYTPWYHRQVPZ-OILUCNTLSA-O. The full InChI is InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(45)37-40(41(38-44)51-52(47,48)49-36-35-43(3,4)5)50-42(46)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,39-41,44-45H,6-19,21,23-38H2,1-5H3/p+1/t39?,40?,41-/m0/s1.
What are the key properties of 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 763.11 g/mol, XLogP of 10.98, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 123980865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).