[(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H92NO8P — CID 134756480

IUPAC[(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCC/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h30,32,45H,6-29,31,33-44H2,1-5H3/b32-30+/t45-/m1/s1
InChIKeyOUGTYQRCDQLTAP-DLCAYOCWSA-N
MW830.23 g/mol
LogP13.12
Rot. Bonds44

About [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134756480) has the molecular formula C47H92NO8P and a molecular weight of 830.23 g/mol. Its IUPAC name is [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134756480
Molecular FormulaC47H92NO8P
Molecular Weight830.23 g/mol
Exact Mass829.66
IUPAC Name[(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCC/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h30,32,45H,6-29,31,33-44H2,1-5H3/b32-30+/t45-/m1/s1
InChIKeyOUGTYQRCDQLTAP-DLCAYOCWSA-N
XLogP13.12
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.23
LogP ≤ 513.12
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718989
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922661
[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923391
[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742161
[(2R)-2-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479527
[(2R)-3-[(E)-icos-13-enoyl]oxy-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747834
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740945
[(2R)-2,3-bis[[(E)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763481
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763723
[(2R)-2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922571
(3-octadec-9-enoyloxy-2-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 133024351
[(2R)-3-decanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726247

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134756480) is [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OUGTYQRCDQLTAP-DLCAYOCWSA-N. The full InChI is InChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h30,32,45H,6-29,31,33-44H2,1-5H3/b32-30+/t45-/m1/s1.
What are the key properties of [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 830.23 g/mol, XLogP of 13.12, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-henicosanoyloxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134756480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).