N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline

C24H26FN2+ — CID 2824733

IUPACN,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline
SMILESCCN(CC)c1ccc(C=Cc2cc[n+](Cc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C24H26FN2/c1-3-27(4-2)24-13-9-20(10-14-24)5-6-21-15-17-26(18-16-21)19-22-7-11-23(25)12-8-22/h5-18H,3-4,19H2,1-2H3/q+1
InChIKeySZFGDTOAZDYVIR-UHFFFAOYSA-N
MW361.48 g/mol
LogP5.18
Rot. Bonds7

About N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline

N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline (PubChem CID 2824733) has the molecular formula C24H26FN2+ and a molecular weight of 361.48 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline
PubChem CID2824733
Molecular FormulaC24H26FN2+
Molecular Weight361.48 g/mol
Exact Mass361.21
IUPAC NameN,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline
SMILESCCN(CC)c1ccc(C=Cc2cc[n+](Cc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C24H26FN2/c1-3-27(4-2)24-13-9-20(10-14-24)5-6-21-15-17-26(18-16-21)19-22-7-11-23(25)12-8-22/h5-18H,3-4,19H2,1-2H3/q+1
InChIKeySZFGDTOAZDYVIR-UHFFFAOYSA-N
XLogP5.18
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline 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 N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline?
The IUPAC name of N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline (CID 2824733) is N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline is CCN(CC)c1ccc(C=Cc2cc[n+](Cc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline?
The InChIKey is SZFGDTOAZDYVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN2/c1-3-27(4-2)24-13-9-20(10-14-24)5-6-21-15-17-26(18-16-21)19-22-7-11-23(25)12-8-22/h5-18H,3-4,19H2,1-2H3/q+1.
What are the key properties of N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline?
N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline has a molecular weight of 361.48 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]aniline is sourced from PubChem (CID 2824733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).