2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C31H63NO7P+ — CID 165261739

IUPAC2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C31H62NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-36-28-30(39-31(33)7-2)29-38-40(34,35)37-27-25-32(3,4)5/h14-15,30H,6-13,16-29H2,1-5H3/p+1/b15-14-
InChIKeyNKGRTUCQBMMQOR-PFONDFGASA-O
MW592.82 g/mol
LogP7.98
Rot. Bonds29

About 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165261739) has the molecular formula C31H63NO7P+ and a molecular weight of 592.82 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID165261739
Molecular FormulaC31H63NO7P+
Molecular Weight592.82 g/mol
Exact Mass592.43
IUPAC Name2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C31H62NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-36-28-30(39-31(33)7-2)29-38-40(34,35)37-27-25-32(3,4)5/h14-15,30H,6-13,16-29H2,1-5H3/p+1/b15-14-
InChIKeyNKGRTUCQBMMQOR-PFONDFGASA-O
XLogP7.98
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 57.98
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)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138188862
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-[[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-[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-[[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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165261739) is 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC.
What is the InChIKey of 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NKGRTUCQBMMQOR-PFONDFGASA-O. The full InChI is InChI=1S/C31H62NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-36-28-30(39-31(33)7-2)29-38-40(34,35)37-27-25-32(3,4)5/h14-15,30H,6-13,16-29H2,1-5H3/p+1/b15-14-.
What are the key properties of 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 592.82 g/mol, XLogP of 7.98, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165261739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).