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

C58H113N2O6P — CID 138209903

IUPAC[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-57(61)56(55-66-67(63,64)65-54-53-60(3,4)5)59-58(62)52-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h33,35,41,43,49,51,56-57,61H,6-32,34,36-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b35-33+,43-41+,51-49+
InChIKeyMGBQSTHUXPNUKI-QONBRCNHSA-N
MW965.52 g/mol
LogP16.74
Rot. Bonds53

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

[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138209903) has the molecular formula C58H113N2O6P and a molecular weight of 965.52 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138209903
Molecular FormulaC58H113N2O6P
Molecular Weight965.52 g/mol
Exact Mass964.83
IUPAC Name[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-57(61)56(55-66-67(63,64)65-54-53-60(3,4)5)59-58(62)52-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h33,35,41,43,49,51,56-57,61H,6-32,34,36-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b35-33+,43-41+,51-49+
InChIKeyMGBQSTHUXPNUKI-QONBRCNHSA-N
XLogP16.74
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.52
LogP ≤ 516.74
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-(pentacosanoylamino)octacosa-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-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138209903) is [(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MGBQSTHUXPNUKI-QONBRCNHSA-N. The full InChI is InChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-57(61)56(55-66-67(63,64)65-54-53-60(3,4)5)59-58(62)52-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h33,35,41,43,49,51,56-57,61H,6-32,34,36-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b35-33+,43-41+,51-49+.
What are the key properties of [(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 965.52 g/mol, XLogP of 16.74, 53 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-(pentacosanoylamino)octacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138209903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).