[(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H93N2O6P — CID 138309011

IUPAC[(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h25-26,31,33,39,41,46-47,51H,6-24,27-30,32,34-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b26-25+,33-31+,41-39+
InChIKeyYVDCBGRAUHICJZ-UIWHVYMLSA-N
MW825.25 g/mol
LogP12.84
Rot. Bonds43

About [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138309011) has the molecular formula C48H93N2O6P and a molecular weight of 825.25 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138309011
Molecular FormulaC48H93N2O6P
Molecular Weight825.25 g/mol
Exact Mass824.68
IUPAC Name[(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h25-26,31,33,39,41,46-47,51H,6-24,27-30,32,34-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b26-25+,33-31+,41-39+
InChIKeyYVDCBGRAUHICJZ-UIWHVYMLSA-N
XLogP12.84
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.25
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(4E,8E)-2-(hexacosanoylamino)-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138289241
[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138168757
[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241362
[(4E,8E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138246208
[(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285261
[(4E,8E,12E)-3-hydroxy-2-(tetracontanoylamino)docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138164882
[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138124626
[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)tetracosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138249897
[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)hexacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208257
[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138307029
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138295081
[(2S,3R,4E,8E)-2-(henicosanoylamino)-3-hydroxytetradeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760708

Frequently Asked Questions

What is the IUPAC name of [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138309011) is [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YVDCBGRAUHICJZ-UIWHVYMLSA-N. The full InChI is InChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h25-26,31,33,39,41,46-47,51H,6-24,27-30,32,34-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b26-25+,33-31+,41-39+.
What are the key properties of [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 825.25 g/mol, XLogP of 12.84, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E,12E)-3-hydroxy-2-(octadecanoylamino)pentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138309011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).