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Molecule
ID:2495
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₅H₃₄N+
Molecular Mass
228.43716
Exact Mass
228.26912509
Charge
1
InChI
InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1
InChIKey
VICYBMUVWHJEFT-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCC[N+](C)(C)C
Isomeric Smiles
C(CCCCCCCCCCC)[N+](C)(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.91
LogD (pH = 5.5)
0.91
Log P
0.91
Rotatable Bonds
11
H Donor
0
H Acceptors
0
Lipinski's Rule of Five
true
Polar Surface Area
0.00
Polarizability
32.51
Molar Refractivity
86.58
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Properties
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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Academic Data
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IUPAC name
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IUPAC Traditional name
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Molecule Details
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DrugBank
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ChEBI
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Academic Data
DrugBank
DB02779
PubChem
8153
ChEBI
CHEBI:41378
Names and Identifiers
Synonyms
Dodecane-Trimethylamine
dodecyltrimethylammonium ion
Dodecyltrimethylammonium
DODECANE-TRIMETHYLAMINE
dodecyl-trimethyl-azanium
dodecyltrimethylammonium ion
n-Dodecyltrimethylammonium
N,N,N-Trimethyl-1-dodecanaminium
Dotac compound
IUPAC name
dodecyltrimethylazanium
IUPAC Traditional name
dodecyltrimethylammonium
Molecule Details
DrugBank
DB02779
Drug information: experimental
ChEBI
CHEBI:41378
A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen.
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
PubChem SID
160965945
46506419
87246438
PubChem CID
8153
Protein Data Bank
2shp
4ib7
6he6
4ib9
Reaxys Registry
1758517
Beilstein Number
1758517
ACToR Database
10182-91-9
CompTox Database
DTXSID4045008
PubMed Citation Links
24405384
23347998
PDBeChem Database
CAT
BRENDA Ligand Database
169662
CHEBI ID
CHEBI:41378
BindingDB Database
50060599
MetaboLights Database
MTBLS2291
DrugBank ID
DB02779
SureChEMBL Database
SCHEMBL93498
CAS Number
10182-91-9
BRENDA Database
2.1.1.103
CHEMBL
CHEMBL1180004
BKMS React Database
169662
Related Proteins
PDB Bank
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2SHP
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4IB7
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6HE6
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4IB9
Related Proteins
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PDB Bank
Registration numbers
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PubChem SID
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PubChem CID
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Protein Data Bank
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Reaxys Registry
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Beilstein Number
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ACToR Database
•
CompTox Database
•
PubMed Citation Links
•
PDBeChem Database
•
BRENDA Ligand Database
•
CHEBI ID
•
BindingDB Database
•
MetaboLights Database
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DrugBank ID
•
SureChEMBL Database
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CAS Number
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BRENDA Database
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CHEMBL
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BKMS React Database