2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

C20H43NO7P+ — CID 165231518

IUPAC2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C20H42NO7P/c1-6-8-9-10-11-12-13-15-25-17-19(28-20(22)7-2)18-27-29(23,24)26-16-14-21(3,4)5/h19H,6-18H2,1-5H3/p+1
InChIKeyIUMKEKOZBKWJGP-UHFFFAOYSA-O
MW440.54 g/mol
LogP3.92
Rot. Bonds19

About 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165231518) has the molecular formula C20H43NO7P+ and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID165231518
Molecular FormulaC20H43NO7P+
Molecular Weight440.54 g/mol
Exact Mass440.28
IUPAC Name2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C20H42NO7P/c1-6-8-9-10-11-12-13-15-25-17-19(28-20(22)7-2)18-27-29(23,24)26-16-14-21(3,4)5/h19H,6-18H2,1-5H3/p+1
InChIKeyIUMKEKOZBKWJGP-UHFFFAOYSA-O
XLogP3.92
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165261739
2-[hydroxy-[(2R)-3-octadecoxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53481718
2-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165295623
2-[(2-butanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165227526
2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138285155
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479
2-[hydroxy-(3-icosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165225841
2-[(3-docosoxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165181125

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (CID 165231518) is 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC.
What is the InChIKey of 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IUMKEKOZBKWJGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H42NO7P/c1-6-8-9-10-11-12-13-15-25-17-19(28-20(22)7-2)18-27-29(23,24)26-16-14-21(3,4)5/h19H,6-18H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 440.54 g/mol, XLogP of 3.92, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165231518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).