NAV

Tetrabutylammonium Ion

Identification

Generic Name
Tetrabutylammonium Ion
DrugBank Accession Number
DB01851
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 242.4637
Monoisotopic: 242.284775157
Chemical Formula
C16H36N
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg kappa chain C regionNot AvailableHumans
UpH-gated potassium channel KcsANot AvailableStreptomyces lividans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Quaternary ammonium salts
Direct Parent
Tetraalkylammonium salts
Alternative Parents
Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Amines / Organic cations
Substituents
Aliphatic acyclic compound / Amine / Hydrocarbon derivative / Organic cation / Organic salt / Organopnictogen compound / Tetraalkylammonium salt
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
quaternary ammonium ion (CHEBI:45825)
Affected organisms
Not Available

Chemical Identifiers

UNII
CBU2X6BBJR
CAS number
2052-49-5
InChI Key
DZLFLBLQUQXARW-UHFFFAOYSA-N
InChI
InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1
IUPAC Name
tetrabutylazanium
SMILES
CCCC[N+](CCCC)(CCCC)CCCC

References

General References
Not Available
PubChem Compound
16028
PubChem Substance
46507097
ChemSpider
15220
BindingDB
50416487
ChEBI
45825
ChEMBL
CHEMBL1236196
ZINC
ZINC000001706222
PDBe Ligand
TBA
PDB Entries
1j95 / 1jvm / 2bob / 2dwd / 2dwe / 2hjf / 2hvj / 2hvk / 2jk5 / 7m2h …
show 2 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.14e-05 mg/mLALOGPS
logP3.54ALOGPS
logP1.32Chemaxon
logS-7.4ALOGPS
Physiological Charge1Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity91.4 m3·mol-1Chemaxon
Polarizability33.6 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.879
Blood Brain Barrier+0.9571
Caco-2 permeable+0.7376
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9591
P-glycoprotein inhibitor IINon-inhibitor0.7926
Renal organic cation transporterNon-inhibitor0.6371
CYP450 2C9 substrateNon-substrate0.8508
CYP450 2D6 substrateNon-substrate0.6659
CYP450 3A4 substrateNon-substrate0.6153
CYP450 1A2 substrateNon-inhibitor0.8107
CYP450 2C9 inhibitorNon-inhibitor0.9387
CYP450 2D6 inhibitorNon-inhibitor0.8819
CYP450 2C19 inhibitorNon-inhibitor0.8693
CYP450 3A4 inhibitorNon-inhibitor0.9716
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9385
Ames testNon AMES toxic0.9737
CarcinogenicityCarcinogens 0.7804
BiodegradationReady biodegradable0.5585
Rat acute toxicity2.8271 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6867
hERG inhibition (predictor II)Non-inhibitor0.6365
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0005-4920000000-22ad012f0180e3b0b478
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.34514
predicted
DeepCCS 1.0 (2019)
[M+H]+158.70314
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.57191
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig kappa chain C region
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGKC
Uniprot ID
P01834
Uniprot Name
Ig kappa chain C region
Molecular Weight
11608.765 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. pH-gated potassium channel KcsA
Kind
Protein
Organism
Streptomyces lividans
Pharmacological action
Unknown
General Function
Voltage-gated potassium channel activity
Specific Function
Acts as a pH-gated potassium ion channel; changing the cytosolic pH from 7 to 4 opens the channel, although it is not clear if this is the physiological stimulus for channel opening. Monovalent cat...
Gene Name
kcsA
Uniprot ID
P0A334
Uniprot Name
pH-gated potassium channel KcsA
Molecular Weight
17693.465 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52