2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium

C19H41NO6P+ — CID 168891190

IUPAC2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC(=O)OCCCOP(=O)(OC)OCC[N+](C)(C)C
InChIInChI=1S/C19H41NO6P/c1-6-7-8-9-10-11-12-14-19(21)24-16-13-17-25-27(22,23-5)26-18-15-20(2,3)4/h6-18H2,1-5H3/q+1
InChIKeyXLSNCBMMHXRDIA-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.55
Rot. Bonds18

About 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium

2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 168891190) has the molecular formula C19H41NO6P+ and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID168891190
Molecular FormulaC19H41NO6P+
Molecular Weight410.51 g/mol
Exact Mass410.27
IUPAC Name2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC(=O)OCCCOP(=O)(OC)OCC[N+](C)(C)C
InChIInChI=1S/C19H41NO6P/c1-6-7-8-9-10-11-12-14-19(21)24-16-13-17-25-27(22,23-5)26-18-15-20(2,3)4/h6-18H2,1-5H3/q+1
InChIKeyXLSNCBMMHXRDIA-UHFFFAOYSA-N
XLogP4.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
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-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 123521812
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 121392301
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 169068792
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647624
2-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 11700608
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647625
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809

Frequently Asked Questions

What is the IUPAC name of 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium (CID 168891190) is 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC(=O)OCCCOP(=O)(OC)OCC[N+](C)(C)C.
What is the InChIKey of 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XLSNCBMMHXRDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO6P/c1-6-7-8-9-10-11-12-14-19(21)24-16-13-17-25-27(22,23-5)26-18-15-20(2,3)4/h6-18H2,1-5H3/q+1.
What are the key properties of 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 410.51 g/mol, XLogP of 4.55, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 168891190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).