2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H89NO8P+ — CID 5313628

IUPAC2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-41,46H,6-33,42-45H2,1-5H3/p+1/b36-34+,37-35+,40-38+,41-39+/t46-/m0/s1
InChIKeyFTJJKOSTFOXMIZ-QIEMXPGYSA-O
MW839.21 g/mol
LogP13.47
Rot. Bonds42

About 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 5313628) has the molecular formula C48H89NO8P+ and a molecular weight of 839.21 g/mol. Its IUPAC name is 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID5313628
Molecular FormulaC48H89NO8P+
Molecular Weight839.21 g/mol
Exact Mass838.63
IUPAC Name2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-41,46H,6-33,42-45H2,1-5H3/p+1/b36-34+,37-35+,40-38+,41-39+/t46-/m0/s1
InChIKeyFTJJKOSTFOXMIZ-QIEMXPGYSA-O
XLogP13.47
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.21
LogP ≤ 513.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 151168003
2-[hydroxy-[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 175960848
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134783796
2-[hydroxy-[(2S)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134761225
2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719277
2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134750030
2-[hydroxy-[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134730336
2-[[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771223
[(2R)-2,3-di(docosa-2,4,6,8,10,12-hexaenoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87082298
[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175960847
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134724465
2-[[(2R)-3-henicosanoyloxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134756664

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 5313628) is 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C/C=C/CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is FTJJKOSTFOXMIZ-QIEMXPGYSA-O. The full InChI is InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-41,46H,6-33,42-45H2,1-5H3/p+1/b36-34+,37-35+,40-38+,41-39+/t46-/m0/s1.
What are the key properties of 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 839.21 g/mol, XLogP of 13.47, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,3-bis[[(2E,4E)-icosa-2,4-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5313628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).