N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline

C19H25N2+ — CID 5043404

IUPACN,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1
InChIInChI=1S/C19H25N2/c1-4-20(5-2)19-14-11-17(12-15-19)10-13-18-9-7-8-16-21(18)6-3/h7-16H,4-6H2,1-3H3/q+1
InChIKeyNNTDROPABZJNLP-UHFFFAOYSA-N
MW281.42 g/mol
LogP4.01
Rot. Bonds6

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

N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline (PubChem CID 5043404) has the molecular formula C19H25N2+ and a molecular weight of 281.42 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
PubChem CID5043404
Molecular FormulaC19H25N2+
Molecular Weight281.42 g/mol
Exact Mass281.20
IUPAC NameN,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1
InChIInChI=1S/C19H25N2/c1-4-20(5-2)19-14-11-17(12-15-19)10-13-18-9-7-8-16-21(18)6-3/h7-16H,4-6H2,1-3H3/q+1
InChIKeyNNTDROPABZJNLP-UHFFFAOYSA-N
XLogP4.01
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.01
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-ethylpyridin-1-ium-2-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-ethylpyridin-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline (CID 5043404) is N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline is CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1.
What is the InChIKey of N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline?
The InChIKey is NNTDROPABZJNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N2/c1-4-20(5-2)19-14-11-17(12-15-19)10-13-18-9-7-8-16-21(18)6-3/h7-16H,4-6H2,1-3H3/q+1.
What are the key properties of N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline?
N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline has a molecular weight of 281.42 g/mol, XLogP of 4.01, 6 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-ethylpyridin-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 5043404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).