3-methylpentanoate;tetrabutylazanium

C22H47NO2 — CID 146468899

IUPAC3-methylpentanoate;tetrabutylazanium
SMILESCCC(C)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C6H12O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(2)4-6(7)8/h5-16H2,1-4H3;5H,3-4H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyTYHYUTZYLHZHCF-UHFFFAOYSA-M
MW357.62 g/mol
LogP5.18
Rot. Bonds15

About 3-methylpentanoate;tetrabutylazanium

3-methylpentanoate;tetrabutylazanium (PubChem CID 146468899) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is 3-methylpentanoate;tetrabutylazanium.

Molecular Properties

Compound Name3-methylpentanoate;tetrabutylazanium
PubChem CID146468899
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Name3-methylpentanoate;tetrabutylazanium
SMILESCCC(C)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C6H12O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(2)4-6(7)8/h5-16H2,1-4H3;5H,3-4H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyTYHYUTZYLHZHCF-UHFFFAOYSA-M
XLogP5.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrabutylammonium pentanoate
CID 21900267
Tetraisoamylammonium propionate
CID 129690806
Tetra-n-butylammonium-2-ethylbutyrate
CID 146468893
Cyclopentanecarboxylate;tributyl(propyl)azanium
CID 17875820
Decyl-dimethyl-octylazanium;2-ethylhexanoate
CID 18702849
Didecyldimethylammonium 2-ethylhexanoate
CID 18702887
Pentanoate;tetrapropylazanium
CID 21900142
Methyl(tripropyl)azanium;pentanoate
CID 21900165
Pentanoate;tributyl(methyl)azanium
CID 21900173
Methyl(tripentyl)azanium;pentanoate
CID 21900238
Pentanoate;trihexyl(methyl)azanium
CID 21900274
2-Ethylhexanoate;tetraethylazanium
CID 21902927

Frequently Asked Questions

What is the IUPAC name of 3-methylpentanoate;tetrabutylazanium?
The IUPAC name of 3-methylpentanoate;tetrabutylazanium (CID 146468899) is 3-methylpentanoate;tetrabutylazanium.
What is the SMILES notation for 3-methylpentanoate;tetrabutylazanium?
The canonical SMILES for 3-methylpentanoate;tetrabutylazanium is CCC(C)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 3-methylpentanoate;tetrabutylazanium?
The InChIKey is TYHYUTZYLHZHCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H12O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(2)4-6(7)8/h5-16H2,1-4H3;5H,3-4H2,1-2H3,(H,7,8)/q+1;/p-1.
What are the key properties of 3-methylpentanoate;tetrabutylazanium?
3-methylpentanoate;tetrabutylazanium has a molecular weight of 357.62 g/mol, XLogP of 5.18, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentanoate;tetrabutylazanium is sourced from PubChem (CID 146468899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).