2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C34H65NO8P+ — CID 163578332

IUPAC2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C34H64NO8P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(36)40-28-32(29-42-44(38,39)41-26-25-35(5,6)7)43-34(37)27-31(4)23-21-22-30(2)3/h22,27,32H,8-21,23-26,28-29H2,1-7H3/p+1/b31-27+/t32-/m1/s1
InChIKeyGFLATHPWTHRKLR-WSRAKRROSA-O
MW646.87 g/mol
LogP8.46
Rot. Bonds28

About 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 163578332) has the molecular formula C34H65NO8P+ and a molecular weight of 646.87 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID163578332
Molecular FormulaC34H65NO8P+
Molecular Weight646.87 g/mol
Exact Mass646.44
IUPAC Name2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C34H64NO8P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(36)40-28-32(29-42-44(38,39)41-26-25-35(5,6)7)43-34(37)27-31(4)23-21-22-30(2)3/h22,27,32H,8-21,23-26,28-29H2,1-7H3/p+1/b31-27+/t32-/m1/s1
InChIKeyGFLATHPWTHRKLR-WSRAKRROSA-O
XLogP8.46
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 58.46
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': 'Michael_acceptor_1', '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)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 163578332) is 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GFLATHPWTHRKLR-WSRAKRROSA-O. The full InChI is InChI=1S/C34H64NO8P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(36)40-28-32(29-42-44(38,39)41-26-25-35(5,6)7)43-34(37)27-31(4)23-21-22-30(2)3/h22,27,32H,8-21,23-26,28-29H2,1-7H3/p+1/b31-27+/t32-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 646.87 g/mol, XLogP of 8.46, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 163578332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).