butyl-carboxy-diethylazanium

C9H20NO2+ — CID 18954159

IUPACbutyl-carboxy-diethylazanium
SMILESCCCC[N+](CC)(CC)C(=O)O
InChIInChI=1S/C9H19NO2/c1-4-7-8-10(5-2,6-3)9(11)12/h4-8H2,1-3H3/p+1
InChIKeyLJIUFHIWATUMRD-UHFFFAOYSA-O
MW174.26 g/mol
LogP2.32
Rot. Bonds5

About butyl-carboxy-diethylazanium

butyl-carboxy-diethylazanium (PubChem CID 18954159) has the molecular formula C9H20NO2+ and a molecular weight of 174.26 g/mol. Its IUPAC name is butyl-carboxy-diethylazanium.

Molecular Properties

Compound Namebutyl-carboxy-diethylazanium
PubChem CID18954159
Molecular FormulaC9H20NO2+
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Namebutyl-carboxy-diethylazanium
SMILESCCCC[N+](CC)(CC)C(=O)O
InChIInChI=1S/C9H19NO2/c1-4-7-8-10(5-2,6-3)9(11)12/h4-8H2,1-3H3/p+1
InChIKeyLJIUFHIWATUMRD-UHFFFAOYSA-O
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tributyl(tetradecanoyl)azanium
CID 14993044
tributyl(icosanoyl)azanium bromide
CID 88521917
sodium;carbonic acid;hydride;tetrabutylazanium;hydrobromide
CID 173184972
bis(butyl(triethyl)azanium);carbonate
CID 87364297
carbonic acid;bis(hexane)
CID 173367789
dibutyl-prop-2-enoyl-propylazanium
CID 87268891
pentanedioic acid;tetrabutylazanium
CID 87067487
bis(tetrabutylazanium);carbonate
CID 14746847
oxalic acid;pentane
CID 158926498
2,3-dihydroxybutanedioic acid;tetrabutylazanium
CID 87904025
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
tetrabutylazanium;urea;bromide
CID 158111645

Frequently Asked Questions

What is the IUPAC name of butyl-carboxy-diethylazanium?
The IUPAC name of butyl-carboxy-diethylazanium (CID 18954159) is butyl-carboxy-diethylazanium.
What is the SMILES notation for butyl-carboxy-diethylazanium?
The canonical SMILES for butyl-carboxy-diethylazanium is CCCC[N+](CC)(CC)C(=O)O.
What is the InChIKey of butyl-carboxy-diethylazanium?
The InChIKey is LJIUFHIWATUMRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO2/c1-4-7-8-10(5-2,6-3)9(11)12/h4-8H2,1-3H3/p+1.
What are the key properties of butyl-carboxy-diethylazanium?
butyl-carboxy-diethylazanium has a molecular weight of 174.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-carboxy-diethylazanium is sourced from PubChem (CID 18954159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).