2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C55H108N2O6P+ — CID 138197087

IUPAC2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
InChIInChI=1S/C55H107N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-55(59)56-53(52-63-64(60,61)62-51-50-57(3,4)5)54(58)48-46-44-42-40-15-13-11-9-7-2/h21-22,24-25,46,48,53-54,58H,6-20,23,26-45,47,49-52H2,1-5H3,(H-,56,59,60,61)/p+1/b22-21-,25-24-,48-46+
InChIKeyKSGNXNDIEGXVNH-GXKYABPLSA-O
MW924.45 g/mol
LogP16.20
Rot. Bonds50

About 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138197087) has the molecular formula C55H108N2O6P+ and a molecular weight of 924.45 g/mol. Its IUPAC name is 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138197087
Molecular FormulaC55H108N2O6P+
Molecular Weight924.45 g/mol
Exact Mass923.79
IUPAC Name2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
InChIInChI=1S/C55H107N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-55(59)56-53(52-63-64(60,61)62-51-50-57(3,4)5)54(58)48-46-44-42-40-15-13-11-9-7-2/h21-22,24-25,46,48,53-54,58H,6-20,23,26-45,47,49-52H2,1-5H3,(H-,56,59,60,61)/p+1/b22-21-,25-24-,48-46+
InChIKeyKSGNXNDIEGXVNH-GXKYABPLSA-O
XLogP16.20
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.45
LogP ≤ 516.20
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-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156960918
2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138194537
2-[hydroxy-[(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138191516
2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164506726
2-[[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138187137
2-[[(E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxyheptatriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164507627
2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138294755
2-[[(E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138302784
2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetracos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138156066
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138318594
2-[[(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164510365
2-[[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytetracosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138259879

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138197087) is 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.
What is the InChIKey of 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is KSGNXNDIEGXVNH-GXKYABPLSA-O. The full InChI is InChI=1S/C55H107N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-55(59)56-53(52-63-64(60,61)62-51-50-57(3,4)5)54(58)48-46-44-42-40-15-13-11-9-7-2/h21-22,24-25,46,48,53-54,58H,6-20,23,26-45,47,49-52H2,1-5H3,(H-,56,59,60,61)/p+1/b22-21-,25-24-,48-46+.
What are the key properties of 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 924.45 g/mol, XLogP of 16.20, 50 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138197087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).