2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C59H115NO8P+ — CID 134727041

IUPAC2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-58(61)65-55-57(56-67-69(63,64)66-54-53-60(3,4)5)68-59(62)52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,57H,6-34,36,38-42,44,46-56H2,1-5H3/p+1/b37-35+,45-43+/t57-/m1/s1
InChIKeyDKRPHZJUWXHHDK-HRDJDMKSSA-O
MW997.54 g/mol
LogP18.21
Rot. Bonds55

About 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134727041) has the molecular formula C59H115NO8P+ and a molecular weight of 997.54 g/mol. Its IUPAC name is 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134727041
Molecular FormulaC59H115NO8P+
Molecular Weight997.54 g/mol
Exact Mass996.84
IUPAC Name2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-58(61)65-55-57(56-67-69(63,64)66-54-53-60(3,4)5)68-59(62)52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,57H,6-34,36,38-42,44,46-56H2,1-5H3/p+1/b37-35+,45-43+/t57-/m1/s1
InChIKeyDKRPHZJUWXHHDK-HRDJDMKSSA-O
XLogP18.21
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds55
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.54
LogP ≤ 518.21
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134761337
2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134737422
2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134778151
2-[[(2S)-2-decanoyloxy-3-[(E)-hexacos-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760153
2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134758104
2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134741590
2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754585
2-[[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138271213
2-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52922702
2-[[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138222265
2-[2,3-bis[[(Z)-tricos-14-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313718
2-[[(2R)-2-henicosanoyloxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134765870

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134727041) is 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is DKRPHZJUWXHHDK-HRDJDMKSSA-O. The full InChI is InChI=1S/C59H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-58(61)65-55-57(56-67-69(63,64)66-54-53-60(3,4)5)68-59(62)52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,57H,6-34,36,38-42,44,46-56H2,1-5H3/p+1/b37-35+,45-43+/t57-/m1/s1.
What are the key properties of 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 997.54 g/mol, XLogP of 18.21, 55 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134727041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).