2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C39H79NO8P+ — CID 138242323

IUPAC2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C39H78NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-39(42)48-37(35-45-38(41)31-7-2)36-47-49(43,44)46-34-33-40(3,4)5/h37H,6-36H2,1-5H3/p+1
InChIKeyQCQFLFPJKZDPME-UHFFFAOYSA-O
MW721.03 g/mol
LogP10.85
Rot. Bonds37

About 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138242323) has the molecular formula C39H79NO8P+ and a molecular weight of 721.03 g/mol. Its IUPAC name is 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138242323
Molecular FormulaC39H79NO8P+
Molecular Weight721.03 g/mol
Exact Mass720.55
IUPAC Name2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C39H78NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-39(42)48-37(35-45-38(41)31-7-2)36-47-49(43,44)46-34-33-40(3,4)5/h37H,6-36H2,1-5H3/p+1
InChIKeyQCQFLFPJKZDPME-UHFFFAOYSA-O
XLogP10.85
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butanoyloxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138163867
2-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 129010139
2-[[(2R)-3-decanoyloxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313004
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
2-[(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313766
2-[[(2S)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163410317
2-[(2-dodecanoyloxy-3-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138115844

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138242323) is 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is QCQFLFPJKZDPME-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H78NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-39(42)48-37(35-45-38(41)31-7-2)36-47-49(43,44)46-34-33-40(3,4)5/h37H,6-36H2,1-5H3/p+1.
What are the key properties of 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 721.03 g/mol, XLogP of 10.85, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138242323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).