benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium

C24H32FN2+ — CID 21181474

IUPACbenzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCCC(C#N)(c1ccccc1F)C(C)C)Cc1ccccc1
InChIInChI=1S/C24H32FN2/c1-5-27(4,18-21-12-7-6-8-13-21)17-11-16-24(19-26,20(2)3)22-14-9-10-15-23(22)25/h6-10,12-15,20H,5,11,16-18H2,1-4H3/q+1
InChIKeyWLWXXTWIYPZQHA-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.69
Rot. Bonds9

About benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium

benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium (PubChem CID 21181474) has the molecular formula C24H32FN2+ and a molecular weight of 367.53 g/mol. Its IUPAC name is benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium.

Molecular Properties

Compound Namebenzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium
PubChem CID21181474
Molecular FormulaC24H32FN2+
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Namebenzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCCC(C#N)(c1ccccc1F)C(C)C)Cc1ccccc1
InChIInChI=1S/C24H32FN2/c1-5-27(4,18-21-12-7-6-8-13-21)17-11-16-24(19-26,20(2)3)22-14-9-10-15-23(22)25/h6-10,12-15,20H,5,11,16-18H2,1-4H3/q+1
InChIKeyWLWXXTWIYPZQHA-UHFFFAOYSA-N
XLogP5.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium?
The IUPAC name of benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium (CID 21181474) is benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium.
What is the SMILES notation for benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium?
The canonical SMILES for benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium is CC[N+](C)(CCCC(C#N)(c1ccccc1F)C(C)C)Cc1ccccc1.
What is the InChIKey of benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium?
The InChIKey is WLWXXTWIYPZQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN2/c1-5-27(4,18-21-12-7-6-8-13-21)17-11-16-24(19-26,20(2)3)22-14-9-10-15-23(22)25/h6-10,12-15,20H,5,11,16-18H2,1-4H3/q+1.
What are the key properties of benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium?
benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium has a molecular weight of 367.53 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium is sourced from PubChem (CID 21181474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).