2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H57NO7P+ — CID 170325685

IUPAC2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h21,23,28H,6-20,22,24-26H2,1-5H3/p+1/b23-21-
InChIKeyGGOZGVRQDWXUCH-LNVKXUELSA-O
MW550.74 g/mol
LogP7.16
Rot. Bonds26

About 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 170325685) has the molecular formula C28H57NO7P+ and a molecular weight of 550.74 g/mol. Its IUPAC name is 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID170325685
Molecular FormulaC28H57NO7P+
Molecular Weight550.74 g/mol
Exact Mass550.39
IUPAC Name2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h21,23,28H,6-20,22,24-26H2,1-5H3/p+1/b23-21-
InChIKeyGGOZGVRQDWXUCH-LNVKXUELSA-O
XLogP7.16
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134751881
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101237017
2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923993
2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134731555
2-[[3-[(Z)-hexadec-1-enoxy]-2-[(E)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11764092
2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134772265
2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134732786
2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53480784
2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134744321
2-[hydroxy-[(2R)-3-octadec-1-enoxy-2-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 123476932
2-[hydroxy-[3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 23267166
2-[[2-hexadecanoyloxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 53480736

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 170325685) is 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O.
What is the InChIKey of 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GGOZGVRQDWXUCH-LNVKXUELSA-O. The full InChI is InChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h21,23,28H,6-20,22,24-26H2,1-5H3/p+1/b23-21-.
What are the key properties of 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 550.74 g/mol, XLogP of 7.16, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 170325685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).