2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C25H49NO8P+ — CID 138225848

IUPAC2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C25H48NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)34-24(21-31-23(2)27)22-33-35(29,30)32-20-19-26(3,4)5/h10-11,24H,6-9,12-22H2,1-5H3/p+1/b11-10-
InChIKeyODRNAHDFEPOCGK-KHPPLWFESA-O
MW522.64 g/mol
LogP5.17
Rot. Bonds22

About 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138225848) has the molecular formula C25H49NO8P+ and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138225848
Molecular FormulaC25H49NO8P+
Molecular Weight522.64 g/mol
Exact Mass522.32
IUPAC Name2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\CCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C25H48NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)34-24(21-31-23(2)27)22-33-35(29,30)32-20-19-26(3,4)5/h10-11,24H,6-9,12-22H2,1-5H3/p+1/b11-10-
InChIKeyODRNAHDFEPOCGK-KHPPLWFESA-O
XLogP5.17
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923522
2-[[(2R)-3-dodecanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134782514
2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134718577
2-[[(2R)-3-decanoyloxy-2-[(E)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754122
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138215478
2-[[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138305184
2-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313343
2-[hydroxy-[(2R)-3-[(Z)-nonadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922996
2-[[(2S)-3-[(E)-docos-13-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134785631
2-[[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138212479
2-[[(2S)-3-henicosanoyloxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134741199
2-[[(2R)-2-hexadecanoyloxy-3-octadec-9-enoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 54282614

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138225848) is 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\CCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ODRNAHDFEPOCGK-KHPPLWFESA-O. The full InChI is InChI=1S/C25H48NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)34-24(21-31-23(2)27)22-33-35(29,30)32-20-19-26(3,4)5/h10-11,24H,6-9,12-22H2,1-5H3/p+1/b11-10-.
What are the key properties of 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 522.64 g/mol, XLogP of 5.17, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138225848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).