2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H89NO7P+ — CID 165267916

IUPAC2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-44(46)52-43(41-49-39-36-34-32-15-13-11-9-7-2)42-51-53(47,48)50-40-38-45(3,4)5/h20-21,43H,6-19,22-42H2,1-5H3/p+1/b21-20-
InChIKeyOIVYSAZGNKMXPN-MRCUWXFGSA-O
MW775.17 g/mol
LogP13.05
Rot. Bonds42

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

2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165267916) has the molecular formula C44H89NO7P+ and a molecular weight of 775.17 g/mol. Its IUPAC name is 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165267916
Molecular FormulaC44H89NO7P+
Molecular Weight775.17 g/mol
Exact Mass774.64
IUPAC Name2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-44(46)52-43(41-49-39-36-34-32-15-13-11-9-7-2)42-51-53(47,48)50-40-38-45(3,4)5/h20-21,43H,6-19,22-42H2,1-5H3/p+1/b21-20-
InChIKeyOIVYSAZGNKMXPN-MRCUWXFGSA-O
XLogP13.05
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.17
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165257289
2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313890
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
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165238616
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-dodecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165201783
2-[[(2R)-3-heptadecoxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313914

Frequently Asked Questions

What is the IUPAC name of 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165267916) is 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OIVYSAZGNKMXPN-MRCUWXFGSA-O. The full InChI is InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-44(46)52-43(41-49-39-36-34-32-15-13-11-9-7-2)42-51-53(47,48)50-40-38-45(3,4)5/h20-21,43H,6-19,22-42H2,1-5H3/p+1/b21-20-.
What are the key properties of 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 775.17 g/mol, XLogP of 13.05, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165267916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).