2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H85NO9P+ — CID 138234769

IUPAC2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C/CC(O)/C=C/C=C/C=C/C(O)CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-39-53-41-45(42-55-57(51,52)54-40-38-47(3,4)5)56-46(50)37-32-36-44(49)35-30-26-25-29-34-43(48)33-28-24-13-11-9-7-2/h17-18,24-26,28-30,34-35,43-45,48-49H,6-16,19-23,27,31-33,36-42H2,1-5H3/p+1/b18-17-,26-25+,28-24+,34-29+,35-30+
InChIKeyPFRYPRFEDWJZLW-PSSPOSSPSA-O
MW827.16 g/mol
LogP10.88
Rot. Bonds40

About 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138234769) has the molecular formula C46H85NO9P+ and a molecular weight of 827.16 g/mol. Its IUPAC name is 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138234769
Molecular FormulaC46H85NO9P+
Molecular Weight827.16 g/mol
Exact Mass826.60
IUPAC Name2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C/CC(O)/C=C/C=C/C=C/C(O)CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-39-53-41-45(42-55-57(51,52)54-40-38-47(3,4)5)56-46(50)37-32-36-44(49)35-30-26-25-29-34-43(48)33-28-24-13-11-9-7-2/h17-18,24-26,28-30,34-35,43-45,48-49H,6-16,19-23,27,31-33,36-42H2,1-5H3/p+1/b18-17-,26-25+,28-24+,34-29+,35-30+
InChIKeyPFRYPRFEDWJZLW-PSSPOSSPSA-O
XLogP10.88
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.16
LogP ≤ 510.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996683
2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156989223
2-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156992119
2-[[(2R)-3-heptadecoxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313914
2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165267916
2-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-nonoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165310192
2-[[2-heptacosanoyloxy-3-[(Z)-heptadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165225874
2-[[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165222805
2-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138311375
2-[[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165233072
2-[[2-docosanoyloxy-3-[(Z)-docos-13-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165201824
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tricosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165307611

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138234769) is 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/CC(O)/C=C/C=C/C=C/C(O)CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PFRYPRFEDWJZLW-PSSPOSSPSA-O. The full InChI is InChI=1S/C46H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-39-53-41-45(42-55-57(51,52)54-40-38-47(3,4)5)56-46(50)37-32-36-44(49)35-30-26-25-29-34-43(48)33-28-24-13-11-9-7-2/h17-18,24-26,28-30,34-35,43-45,48-49H,6-16,19-23,27,31-33,36-42H2,1-5H3/p+1/b18-17-,26-25+,28-24+,34-29+,35-30+.
What are the key properties of 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 827.16 g/mol, XLogP of 10.88, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6E,8E,10E,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138234769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).