1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride

C14H21Cl2N3O2 — CID 110185953

IUPAC1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride
SMILESClc1cccc(N2CC[NH+](CCC3OCCO3)CC2)n1.[Cl-]
InChIInChI=1S/C14H20ClN3O2.ClH/c15-12-2-1-3-13(16-12)18-8-6-17(7-9-18)5-4-14-19-10-11-20-14;/h1-3,14H,4-11H2;1H
InChIKeyDYNHCGZLIVHIOC-UHFFFAOYSA-N
MW334.25 g/mol
LogP-2.79
Rot. Bonds4

About 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride

1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride (PubChem CID 110185953) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride
PubChem CID110185953
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Name1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride
SMILESClc1cccc(N2CC[NH+](CCC3OCCO3)CC2)n1.[Cl-]
InChIInChI=1S/C14H20ClN3O2.ClH/c15-12-2-1-3-13(16-12)18-8-6-17(7-9-18)5-4-14-19-10-11-20-14;/h1-3,14H,4-11H2;1H
InChIKeyDYNHCGZLIVHIOC-UHFFFAOYSA-N
XLogP-2.79
TPSA39.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 5-2.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride 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

5-(6-chloro-2-pyridinyl)-5-azaspiro[2.3]hexane
CID 166747166
3-(6-chloro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66372105
2-chloro-6-(4-piperidin-1-ylpiperidin-1-yl)pyridine
CID 63587650
2-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyridine
CID 131116353
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
CID 60526232
2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-1-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]ethanone
CID 1483777
[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 134100572
2-[1-(6-chloro-2-pyridinyl)piperidin-2-yl]ethanol
CID 63586332
4-(6-chloro-2-pyridinyl)-3-ethylmorpholine
CID 63585973
2-chloro-6-(3-ethylpiperidin-1-yl)pyridine
CID 63588602
4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 55214156
1-(6-chloro-2-pyridinyl)pyrrolidine-3-carboxamide
CID 107257847

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride (CID 110185953) is 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride is Clc1cccc(N2CC[NH+](CCC3OCCO3)CC2)n1.[Cl-].
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride?
The InChIKey is DYNHCGZLIVHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.ClH/c15-12-2-1-3-13(16-12)18-8-6-17(7-9-18)5-4-14-19-10-11-20-14;/h1-3,14H,4-11H2;1H.
What are the key properties of 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride?
1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride has a molecular weight of 334.25 g/mol, XLogP of -2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-4-ium chloride is sourced from PubChem (CID 110185953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).