(1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium

C23H44NO2+ — CID 54362597

IUPAC(1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C(CO)[N+](C)(C)C
InChIInChI=1S/C23H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)22(21-25)24(2,3)4/h9-10,12-13,22,25H,5-8,11,14-21H2,1-4H3/q+1
InChIKeyUNNUOWRXMGJASV-UHFFFAOYSA-N
MW366.61 g/mol
LogP5.44
Rot. Bonds17

About (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium

(1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium (PubChem CID 54362597) has the molecular formula C23H44NO2+ and a molecular weight of 366.61 g/mol. Its IUPAC name is (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium
PubChem CID54362597
Molecular FormulaC23H44NO2+
Molecular Weight366.61 g/mol
Exact Mass366.34
IUPAC Name(1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium
SMILESCCCCCC=CCC=CCCCCCCCC(=O)C(CO)[N+](C)(C)C
InChIInChI=1S/C23H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)22(21-25)24(2,3)4/h9-10,12-13,22,25H,5-8,11,14-21H2,1-4H3/q+1
InChIKeyUNNUOWRXMGJASV-UHFFFAOYSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-palmitoleoyl-3-ketodihydrosphingosine
CID 162422435
(Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate
CID 15774757
2-Amino-1-hydroxy-trans-11-eicosen-3-one
CID 129660879
2-Amino-1-hydroxy-cis-11-hexadecen-3-one
CID 129660892
2-Amino-1-hydroxy-cis-11-octadecen-3-one
CID 129660897
(10E,13E)-2-amino-1-hydroxydocosa-10,13-dien-3-one
CID 17961932
[(E)-2-hydroxy-3-oxooctadec-11-enyl]-trimethylazanium
CID 20039646
(Z)-1-(dimethylamino)-2-hydroxyhenicos-12-en-4-one
CID 44156333
(1-Carboxy-2-oxononadec-10-enyl)-trimethylazanium
CID 53923496
1-(Dimethylamino)-2-hydroxyhenicos-12-en-4-one
CID 53974268
1-Carboxynonadec-10-enyl(trimethyl)azanium
CID 54403450
2-Amino-1-hydroxyicosa-11,14-dien-3-one
CID 57119524

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium?
The IUPAC name of (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium (CID 54362597) is (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium.
What is the SMILES notation for (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium?
The canonical SMILES for (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium is CCCCCC=CCC=CCCCCCCCC(=O)C(CO)[N+](C)(C)C.
What is the InChIKey of (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium?
The InChIKey is UNNUOWRXMGJASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)22(21-25)24(2,3)4/h9-10,12-13,22,25H,5-8,11,14-21H2,1-4H3/q+1.
What are the key properties of (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium?
(1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium has a molecular weight of 366.61 g/mol, XLogP of 5.44, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium is sourced from PubChem (CID 54362597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).