2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C26H51NO8P+ — CID 87944746

IUPAC2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)OO
InChIInChI=1S/C26H50NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)26(25(23-28)34-30)35-36(31,32)33-22-21-27(2,3)4/h9-10,12-13,25-26,28H,5-8,11,14-23H2,1-4H3,(H-,30,31,32)/p+1/b10-9-,13-12-/t25-,26?/m0/s1
InChIKeyVFDIRXOEGAKERV-XAUYVEQLSA-O
MW536.67 g/mol
LogP5.43
Rot. Bonds24

About 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87944746) has the molecular formula C26H51NO8P+ and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID87944746
Molecular FormulaC26H51NO8P+
Molecular Weight536.67 g/mol
Exact Mass536.33
IUPAC Name2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)OO
InChIInChI=1S/C26H50NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)26(25(23-28)34-30)35-36(31,32)33-22-21-27(2,3)4/h9-10,12-13,25-26,28H,5-8,11,14-23H2,1-4H3,(H-,30,31,32)/p+1/b10-9-,13-12-/t25-,26?/m0/s1
InChIKeyVFDIRXOEGAKERV-XAUYVEQLSA-O
XLogP5.43
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 88540158
2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87114391
2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 126650024
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88540289
2-[[(2S)-3-hexadecanoyloxy-1,5-dihydroxyhenicos-12-en-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 123980865
[(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88547292
2-[hydroxy-[(2R)-2-hydroxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134720305
2-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313990
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71777233
2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165255195
2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165259367

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 87944746) is 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(OP(=O)(O)OCC[N+](C)(C)C)[C@H](CO)OO.
What is the InChIKey of 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VFDIRXOEGAKERV-XAUYVEQLSA-O. The full InChI is InChI=1S/C26H50NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)26(25(23-28)34-30)35-36(31,32)33-22-21-27(2,3)4/h9-10,12-13,25-26,28H,5-8,11,14-23H2,1-4H3,(H-,30,31,32)/p+1/b10-9-,13-12-/t25-,26?/m0/s1.
What are the key properties of 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 536.67 g/mol, XLogP of 5.43, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,12Z,15Z)-2-hydroperoxy-1-hydroxy-4-oxohenicosa-12,15-dien-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87944746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).