[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium

C26H52NO4+ — CID 174533602

IUPAC[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C[N+](C)(C)C)OCC(O)CO
InChIInChI=1S/C26H52NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)26(21-27(2,3)4)31-23-24(29)22-28/h12-13,24,26,28-29H,5-11,14-23H2,1-4H3/q+1/b13-12-
InChIKeyDCYFZWVJXNUXFH-SEYXRHQNSA-N
MW442.71 g/mol
LogP5.04
Rot. Bonds22

About [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium

[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium (PubChem CID 174533602) has the molecular formula C26H52NO4+ and a molecular weight of 442.71 g/mol. Its IUPAC name is [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium
PubChem CID174533602
Molecular FormulaC26H52NO4+
Molecular Weight442.71 g/mol
Exact Mass442.39
IUPAC Name[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C[N+](C)(C)C)OCC(O)CO
InChIInChI=1S/C26H52NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)26(21-27(2,3)4)31-23-24(29)22-28/h12-13,24,26,28-29H,5-11,14-23H2,1-4H3/q+1/b13-12-
InChIKeyDCYFZWVJXNUXFH-SEYXRHQNSA-N
XLogP5.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 89262119
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
CID 87403884
[3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide
CID 173240501
[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
CID 172861182
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
CID 89401156
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium?
The IUPAC name of [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium (CID 174533602) is [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium.
What is the SMILES notation for [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium?
The canonical SMILES for [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)C(C[N+](C)(C)C)OCC(O)CO.
What is the InChIKey of [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium?
The InChIKey is DCYFZWVJXNUXFH-SEYXRHQNSA-N. The full InChI is InChI=1S/C26H52NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)26(21-27(2,3)4)31-23-24(29)22-28/h12-13,24,26,28-29H,5-11,14-23H2,1-4H3/q+1/b13-12-.
What are the key properties of [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium?
[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium has a molecular weight of 442.71 g/mol, XLogP of 5.04, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium is sourced from PubChem (CID 174533602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).