2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C15H33NO7P+ — CID 161181353

IUPAC2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C15H32NO7P/c1-6-7-8-9-15(17)21-12-14(20-5)13-23-24(18,19)22-11-10-16(2,3)4/h14H,6-13H2,1-5H3/p+1
InChIKeyCXGVBPHJZGYVBA-UHFFFAOYSA-O
MW370.40 g/mol
LogP1.96
Rot. Bonds14

About 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 161181353) has the molecular formula C15H33NO7P+ and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID161181353
Molecular FormulaC15H33NO7P+
Molecular Weight370.40 g/mol
Exact Mass370.20
IUPAC Name2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C15H32NO7P/c1-6-7-8-9-15(17)21-12-14(20-5)13-23-24(18,19)22-11-10-16(2,3)4/h14H,6-13H2,1-5H3/p+1
InChIKeyCXGVBPHJZGYVBA-UHFFFAOYSA-O
XLogP1.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.96
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-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 161181353) is 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC.
What is the InChIKey of 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is CXGVBPHJZGYVBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H32NO7P/c1-6-7-8-9-15(17)21-12-14(20-5)13-23-24(18,19)22-11-10-16(2,3)4/h14H,6-13H2,1-5H3/p+1.
What are the key properties of 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 370.40 g/mol, XLogP of 1.96, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 161181353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).