4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

C17H21IN2 — CID 171157409

IUPAC4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIInChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyAMAXNNVXIBDEMV-UHFFFAOYSA-M
MW380.27 g/mol
LogP0.23
Rot. Bonds4

About 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 171157409) has the molecular formula C17H21IN2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
PubChem CID171157409
Molecular FormulaC17H21IN2
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIInChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyAMAXNNVXIBDEMV-UHFFFAOYSA-M
XLogP0.23
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 50.23
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide 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

4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
CID 68819776
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 143547026
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618
(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
CID 10852012
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 24747991
N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
CID 149014389
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (CID 171157409) is 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-].
What is the InChIKey of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is AMAXNNVXIBDEMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 380.27 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 171157409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).