2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H93NO8P+ — CID 138255419

IUPAC2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-17-15-13-11-9-7-2/h13,15,21-22,46H,6-12,14,16-20,23-45H2,1-5H3/p+1/b15-13-,22-21-
InChIKeyRRKMRNRBNGVISC-NTWGAYKTSA-O
MW843.24 g/mol
LogP13.92
Rot. Bonds44

About 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138255419) has the molecular formula C48H93NO8P+ and a molecular weight of 843.24 g/mol. Its IUPAC name is 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138255419
Molecular FormulaC48H93NO8P+
Molecular Weight843.24 g/mol
Exact Mass842.66
IUPAC Name2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-17-15-13-11-9-7-2/h13,15,21-22,46H,6-12,14,16-20,23-45H2,1-5H3/p+1/b15-13-,22-21-
InChIKeyRRKMRNRBNGVISC-NTWGAYKTSA-O
XLogP13.92
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.24
LogP ≤ 513.92
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'}

Analyze 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-3-[(E)-octadec-11-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134745301
2-[hydroxy-[3-octadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138143488
2-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138162303
2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 139210948
2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52923054
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134766844
2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134761062
2-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 139033901
2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923492
2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134763645
2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313124
2-[[(2S)-2-decanoyloxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134748071

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138255419) is 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.
What is the InChIKey of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RRKMRNRBNGVISC-NTWGAYKTSA-O. The full InChI is InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-17-15-13-11-9-7-2/h13,15,21-22,46H,6-12,14,16-20,23-45H2,1-5H3/p+1/b15-13-,22-21-.
What are the key properties of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 843.24 g/mol, XLogP of 13.92, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138255419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).