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

C52H104N2O6P+ — CID 164505703

IUPAC2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-17-15-13-11-9-7-2/h11,13,43,45,50-51,55H,6-10,12,14-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/p+1/b13-11-,45-43+
InChIKeyZQNLDKYNCOCYJG-JTAGHLICSA-O
MW884.39 g/mol
LogP15.26
Rot. Bonds48

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

2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164505703) has the molecular formula C52H104N2O6P+ and a molecular weight of 884.39 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID164505703
Molecular FormulaC52H104N2O6P+
Molecular Weight884.39 g/mol
Exact Mass883.76
IUPAC Name2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-17-15-13-11-9-7-2/h11,13,43,45,50-51,55H,6-10,12,14-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/p+1/b13-11-,45-43+
InChIKeyZQNLDKYNCOCYJG-JTAGHLICSA-O
XLogP15.26
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.39
LogP ≤ 515.26
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)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2S,3R,4E,14E)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134781215
2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52931222
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]hexadeca-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138225614
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)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138123230
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)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138217825
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138270854

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164505703) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZQNLDKYNCOCYJG-JTAGHLICSA-O. The full InChI is InChI=1S/C52H103N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-17-15-13-11-9-7-2/h11,13,43,45,50-51,55H,6-10,12,14-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/p+1/b13-11-,45-43+.
What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 884.39 g/mol, XLogP of 15.26, 48 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)-tridec-9-enoyl]amino]tetratriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164505703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).