dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride

C22H37ClF3N — CID 23338431

IUPACdodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cccc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C22H37F3N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-26(2,3)19-20-15-14-16-21(18-20)22(23,24)25;/h14-16,18H,4-13,17,19H2,1-3H3;1H/q+1;/p-1
InChIKeyMAXSUFJBHKDESF-UHFFFAOYSA-M
MW407.99 g/mol
LogP4.21
Rot. Bonds13

About dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride

dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride (PubChem CID 23338431) has the molecular formula C22H37ClF3N and a molecular weight of 407.99 g/mol. Its IUPAC name is dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride.

Molecular Properties

Compound Namedodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
PubChem CID23338431
Molecular FormulaC22H37ClF3N
Molecular Weight407.99 g/mol
Exact Mass407.26
IUPAC Namedodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cccc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C22H37F3N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-26(2,3)19-20-15-14-16-21(18-20)22(23,24)25;/h14-16,18H,4-13,17,19H2,1-3H3;1H/q+1;/p-1
InChIKeyMAXSUFJBHKDESF-UHFFFAOYSA-M
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride 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

benzyl-heptyl-dimethylazanium chloride
CID 23274918
dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium
CID 87711263
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride
CID 176814227

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride?
The IUPAC name of dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride (CID 23338431) is dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride.
What is the SMILES notation for dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride?
The canonical SMILES for dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride is CCCCCCCCCCCC[N+](C)(C)Cc1cccc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride?
The InChIKey is MAXSUFJBHKDESF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H37F3N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-26(2,3)19-20-15-14-16-21(18-20)22(23,24)25;/h14-16,18H,4-13,17,19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride?
dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride has a molecular weight of 407.99 g/mol, XLogP of 4.21, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride is sourced from PubChem (CID 23338431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).