2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H86N2O6P+ — CID 134753145

IUPAC2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C44H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h20-21,27,29,35,37,42-43,47H,6-19,22-26,28,30-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/p+1/b21-20+,29-27+,37-35+/t42-,43+/m0/s1
InChIKeyNOYJIGRJEXZTQE-FXEIVGRYSA-O
MW770.15 g/mol
LogP11.91
Rot. Bonds39

About 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134753145) has the molecular formula C44H86N2O6P+ and a molecular weight of 770.15 g/mol. Its IUPAC name is 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134753145
Molecular FormulaC44H86N2O6P+
Molecular Weight770.15 g/mol
Exact Mass769.62
IUPAC Name2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C44H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h20-21,27,29,35,37,42-43,47H,6-19,22-26,28,30-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/p+1/b21-20+,29-27+,37-35+/t42-,43+/m0/s1
InChIKeyNOYJIGRJEXZTQE-FXEIVGRYSA-O
XLogP11.91
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.15
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]heptacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138117946
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]pentacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138300711
2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138315972
2-[[(4E,8E)-2-[[(Z)-docos-11-enoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138174326
2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134723792
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138316174
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138154760
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138264279
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138304251
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(octacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138195148
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138312141
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138197433

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134753145) is 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NOYJIGRJEXZTQE-FXEIVGRYSA-O. The full InChI is InChI=1S/C44H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h20-21,27,29,35,37,42-43,47H,6-19,22-26,28,30-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/p+1/b21-20+,29-27+,37-35+/t42-,43+/m0/s1.
What are the key properties of 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 770.15 g/mol, XLogP of 11.91, 39 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134753145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).