1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium

C14H16Cl2N2+2 — CID 5158745

IUPAC1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESClCC[n+]1ccc(-c2cc[n+](CCCl)cc2)cc1
InChIInChI=1S/C14H16Cl2N2/c15-5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16/h1-4,7-10H,5-6,11-12H2/q+2
InChIKeyWXLVTNWRYKWJPA-UHFFFAOYSA-N
MW283.20 g/mol
LogP2.41
Rot. Bonds5

About 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium

1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 5158745) has the molecular formula C14H16Cl2N2+2 and a molecular weight of 283.20 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID5158745
Molecular FormulaC14H16Cl2N2+2
Molecular Weight283.20 g/mol
Exact Mass282.07
IUPAC Name1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESClCC[n+]1ccc(-c2cc[n+](CCCl)cc2)cc1
InChIInChI=1S/C14H16Cl2N2/c15-5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16/h1-4,7-10H,5-6,11-12H2/q+2
InChIKeyWXLVTNWRYKWJPA-UHFFFAOYSA-N
XLogP2.41
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium 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-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
2-[4-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanethiol
CID 102347204
4-(4-chlorophenyl)-1-propylpyridin-1-ium
CID 123750800
2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
CID 102410007
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 15596913
hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite
CID 101236739
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 5158745) is 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium is ClCC[n+]1ccc(-c2cc[n+](CCCl)cc2)cc1.
What is the InChIKey of 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is WXLVTNWRYKWJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2/c15-5-11-17-7-1-13(2-8-17)14-3-9-18(10-4-14)12-6-16/h1-4,7-10H,5-6,11-12H2/q+2.
What are the key properties of 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 283.20 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[1-(2-chloroethyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 5158745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).