diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride

C22H35ClF3N — CID 70446496

IUPACdiethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride
SMILESCCCCCCC[N+](CC)(CC)CC=CCc1ccc(C(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C22H35F3N.ClH/c1-4-7-8-9-11-18-26(5-2,6-3)19-12-10-13-20-14-16-21(17-15-20)22(23,24)25;/h10,12,14-17H,4-9,11,13,18-19H2,1-3H3;1H/q+1;/p-1
InChIKeyLJQYDGQNXTZQGU-UHFFFAOYSA-M
MW405.98 g/mol
LogP3.64
Rot. Bonds12

About diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride

diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride (PubChem CID 70446496) has the molecular formula C22H35ClF3N and a molecular weight of 405.98 g/mol. Its IUPAC name is diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride.

Molecular Properties

Compound Namediethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride
PubChem CID70446496
Molecular FormulaC22H35ClF3N
Molecular Weight405.98 g/mol
Exact Mass405.24
IUPAC Namediethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride
SMILESCCCCCCC[N+](CC)(CC)CC=CCc1ccc(C(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C22H35F3N.ClH/c1-4-7-8-9-11-18-26(5-2,6-3)19-12-10-13-20-14-16-21(17-15-20)22(23,24)25;/h10,12,14-17H,4-9,11,13,18-19H2,1-3H3;1H/q+1;/p-1
InChIKeyLJQYDGQNXTZQGU-UHFFFAOYSA-M
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.98
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]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

decan-1-amine;1-hex-2-enyl-4-(trifluoromethyl)benzene
CID 157091649
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
N-ethyl-5-[4-(trifluoromethyl)phenyl]pent-3-en-1-amine
CID 79592722
triethyl(icosyl)azanium chloride
CID 141198165
triethyl(tetradecyl)azanium chloride
CID 15664048
docosyl(triethyl)azanium chloride
CID 42638705
ethyl(trihexadecyl)azanium chloride
CID 19896250
N-[[4-(trifluoromethyl)phenyl]methyl]nonan-1-amine
CID 60669224
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
(4-ethenylphenyl)methyl-diethyl-octadecylazanium
CID 176773546

Frequently Asked Questions

What is the IUPAC name of diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride?
The IUPAC name of diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride (CID 70446496) is diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride.
What is the SMILES notation for diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride?
The canonical SMILES for diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride is CCCCCCC[N+](CC)(CC)CC=CCc1ccc(C(F)(F)F)cc1.[Cl-].
What is the InChIKey of diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride?
The InChIKey is LJQYDGQNXTZQGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H35F3N.ClH/c1-4-7-8-9-11-18-26(5-2,6-3)19-12-10-13-20-14-16-21(17-15-20)22(23,24)25;/h10,12,14-17H,4-9,11,13,18-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride?
diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride has a molecular weight of 405.98 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-heptyl-[4-[4-(trifluoromethyl)phenyl]but-2-enyl]azanium chloride is sourced from PubChem (CID 70446496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).