2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C36H69NO8P+ — CID 5313124

IUPAC2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCC
InChIInChI=1S/C36H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h12-15,34H,6-11,16-33H2,1-5H3/p+1/b14-12+,15-13+
InChIKeyAVCZHZMYOZARRJ-QUMQEAAQSA-O
MW674.92 g/mol
LogP9.24
Rot. Bonds32

About 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 5313124) has the molecular formula C36H69NO8P+ and a molecular weight of 674.92 g/mol. Its IUPAC name is 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID5313124
Molecular FormulaC36H69NO8P+
Molecular Weight674.92 g/mol
Exact Mass674.48
IUPAC Name2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCC
InChIInChI=1S/C36H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h12-15,34H,6-11,16-33H2,1-5H3/p+1/b14-12+,15-13+
InChIKeyAVCZHZMYOZARRJ-QUMQEAAQSA-O
XLogP9.24
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 59.24
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-[hydroxy-[(2R)-3-[(E)-octadec-11-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134745301
2-[hydroxy-[3-octadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138143488
2-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138162303
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138255419
2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 139210948
2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52923054
2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134766844
2-[hydroxy-[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134761062
2-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 139033901
2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923492
2-[[(2S)-3-docosanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134763645
2-[[(2S)-2-decanoyloxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134748071

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 5313124) is 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCC.
What is the InChIKey of 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AVCZHZMYOZARRJ-QUMQEAAQSA-O. The full InChI is InChI=1S/C36H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h12-15,34H,6-11,16-33H2,1-5H3/p+1/b14-12+,15-13+.
What are the key properties of 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 674.92 g/mol, XLogP of 9.24, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[[(E)-tetradec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5313124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).