2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C29H59NO8P+ — CID 138200601

IUPAC2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C29H58NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)38-28(25-35-27(2)31)26-37-39(33,34)36-24-23-30(3,4)5/h28H,6-26H2,1-5H3/p+1
InChIKeyLDHOKUOPYIDEFY-UHFFFAOYSA-O
MW580.76 g/mol
LogP6.95
Rot. Bonds27

About 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138200601) has the molecular formula C29H59NO8P+ and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138200601
Molecular FormulaC29H59NO8P+
Molecular Weight580.76 g/mol
Exact Mass580.40
IUPAC Name2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C29H58NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)38-28(25-35-27(2)31)26-37-39(33,34)36-24-23-30(3,4)5/h28H,6-26H2,1-5H3/p+1
InChIKeyLDHOKUOPYIDEFY-UHFFFAOYSA-O
XLogP6.95
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 56.95
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-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138232356
2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138225848
2-[(3-hexadecanoyloxy-2-nonanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 15166683
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-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138200601) is 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LDHOKUOPYIDEFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H58NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)38-28(25-35-27(2)31)26-37-39(33,34)36-24-23-30(3,4)5/h28H,6-26H2,1-5H3/p+1.
What are the key properties of 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 580.76 g/mol, XLogP of 6.95, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138200601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).