(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium

C23H48NO2+ — CID 51059941

IUPAC(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
SMILESCCCCCCCCCCCCCCC(C(=O)OCCCC)[N+](C)(C)C
InChIInChI=1S/C23H48NO2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22(24(3,4)5)23(25)26-21-9-7-2/h22H,6-21H2,1-5H3/q+1
InChIKeyJXICXRWGNJWVHL-UHFFFAOYSA-N
MW370.64 g/mol
LogP6.50
Rot. Bonds18

About (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium

(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium (PubChem CID 51059941) has the molecular formula C23H48NO2+ and a molecular weight of 370.64 g/mol. Its IUPAC name is (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
PubChem CID51059941
Molecular FormulaC23H48NO2+
Molecular Weight370.64 g/mol
Exact Mass370.37
IUPAC Name(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
SMILESCCCCCCCCCCCCCCC(C(=O)OCCCC)[N+](C)(C)C
InChIInChI=1S/C23H48NO2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22(24(3,4)5)23(25)26-21-9-7-2/h22H,6-21H2,1-5H3/q+1
InChIKeyJXICXRWGNJWVHL-UHFFFAOYSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
CID 51059959
(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059952
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942
[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium
CID 134205134
butyl 2-methyloctanoate
CID 54180722
butyl 2-butyldocosanoate
CID 175080024
(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059954
decyl 2-octyltetradecanoate
CID 87368194
hexadecyl 2-hexylicosanoate
CID 87088758
octacosyl 2-hydroxyoctadecanoate
CID 152554946
decyl 2-hexylpentadecanoate
CID 175318740
dioctadecyl 2-heptadecylpropanedioate
CID 146623140

Frequently Asked Questions

What is the IUPAC name of (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium?
The IUPAC name of (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium (CID 51059941) is (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium.
What is the SMILES notation for (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium?
The canonical SMILES for (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium is CCCCCCCCCCCCCCC(C(=O)OCCCC)[N+](C)(C)C.
What is the InChIKey of (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium?
The InChIKey is JXICXRWGNJWVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48NO2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22(24(3,4)5)23(25)26-21-9-7-2/h22H,6-21H2,1-5H3/q+1.
What are the key properties of (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium?
(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium has a molecular weight of 370.64 g/mol, XLogP of 6.50, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium is sourced from PubChem (CID 51059941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).