[2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate

C57H113N2O6P — CID 138123417

IUPAC[2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-50-56(60)55(54-65-66(62,63)64-53-52-59(3,4)5)58-57(61)51-49-47-45-43-41-39-37-35-32-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,55-56,60H,6-14,16,18,20,22-54H2,1-5H3,(H-,58,61,62,63)/b17-15-,21-19-
InChIKeyAXTQHQOFOZQFIM-LULCYLHXSA-N
MW953.51 g/mol
LogP16.58
Rot. Bonds53

About [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138123417) has the molecular formula C57H113N2O6P and a molecular weight of 953.51 g/mol. Its IUPAC name is [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138123417
Molecular FormulaC57H113N2O6P
Molecular Weight953.51 g/mol
Exact Mass952.83
IUPAC Name[2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-50-56(60)55(54-65-66(62,63)64-53-52-59(3,4)5)58-57(61)51-49-47-45-43-41-39-37-35-32-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,55-56,60H,6-14,16,18,20,22-54H2,1-5H3,(H-,58,61,62,63)/b17-15-,21-19-
InChIKeyAXTQHQOFOZQFIM-LULCYLHXSA-N
XLogP16.58
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.51
LogP ≤ 516.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138245702
[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138280684
[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138275660
[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138197903
[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxytetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764456
[3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164505201
[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)pentadec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761645
[3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]heptacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138231612
[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138121674
[2-[[(Z)-docos-11-enoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138223472
[3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138280183
[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)tetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750202

Frequently Asked Questions

What is the IUPAC name of [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138123417) is [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is AXTQHQOFOZQFIM-LULCYLHXSA-N. The full InChI is InChI=1S/C57H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-50-56(60)55(54-65-66(62,63)64-53-52-59(3,4)5)58-57(61)51-49-47-45-43-41-39-37-35-32-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,55-56,60H,6-14,16,18,20,22-54H2,1-5H3,(H-,58,61,62,63)/b17-15-,21-19-.
What are the key properties of [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 953.51 g/mol, XLogP of 16.58, 53 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138123417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).