2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C42H84N2O6P+ — CID 138217825

IUPAC2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C42H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h21-22,33,35,40-41,45H,6-20,23-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/p+1/b22-21-,35-33+
InChIKeyNENXUGPXZIGGAQ-GPVNBQOJSA-O
MW744.12 g/mol
LogP11.36
Rot. Bonds38

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138217825) has the molecular formula C42H84N2O6P+ and a molecular weight of 744.12 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138217825
Molecular FormulaC42H84N2O6P+
Molecular Weight744.12 g/mol
Exact Mass743.61
IUPAC Name2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C42H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h21-22,33,35,40-41,45H,6-20,23-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/p+1/b22-21-,35-33+
InChIKeyNENXUGPXZIGGAQ-GPVNBQOJSA-O
XLogP11.36
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.12
LogP ≤ 511.36
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'}

Analyze 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138175682
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138290725
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172878200
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138153028
2-[[(E,2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxyicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760321
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138168872
2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134764544
2-[[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138223310
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138270854
2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138277946
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138217421
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138305509

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138217825) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NENXUGPXZIGGAQ-GPVNBQOJSA-O. The full InChI is InChI=1S/C42H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h21-22,33,35,40-41,45H,6-20,23-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/p+1/b22-21-,35-33+.
What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 744.12 g/mol, XLogP of 11.36, 38 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138217825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).