2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H55NO7P+ — CID 138188862

IUPAC2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C27H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-26(35-27(29)7-2)25-34-36(30,31)33-23-21-28(3,4)5/h12-13,26H,6-11,14-25H2,1-5H3/p+1/b13-12-
InChIKeyJSUPTSMSDUBDAD-SEYXRHQNSA-O
MW536.71 g/mol
LogP6.42
Rot. Bonds25

About 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138188862) has the molecular formula C27H55NO7P+ and a molecular weight of 536.71 g/mol. Its IUPAC name is 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138188862
Molecular FormulaC27H55NO7P+
Molecular Weight536.71 g/mol
Exact Mass536.37
IUPAC Name2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C27H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-26(35-27(29)7-2)25-34-36(30,31)33-23-21-28(3,4)5/h12-13,26H,6-11,14-25H2,1-5H3/p+1/b13-12-
InChIKeyJSUPTSMSDUBDAD-SEYXRHQNSA-O
XLogP6.42
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 56.42
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-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165261739
2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165315172
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[hydroxy-[3-nonadecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165181319
2-[[2-heptadecanoyloxy-3-[(Z)-tetracos-13-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165250822
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138188862) is 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC.
What is the InChIKey of 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JSUPTSMSDUBDAD-SEYXRHQNSA-O. The full InChI is InChI=1S/C27H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-26(35-27(29)7-2)25-34-36(30,31)33-23-21-28(3,4)5/h12-13,26H,6-11,14-25H2,1-5H3/p+1/b13-12-.
What are the key properties of 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 536.71 g/mol, XLogP of 6.42, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138188862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).