1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

C16H20ClN3+2 — CID 6937348

IUPAC1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESClc1ccccc1C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H18ClN3/c17-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)16-7-3-4-8-18-16/h1-8H,9-13H2/p+2
InChIKeyHLYCTDSTKHSRAB-UHFFFAOYSA-P
MW289.81 g/mol
LogP1.06
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (PubChem CID 6937348) has the molecular formula C16H20ClN3+2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
PubChem CID6937348
Molecular FormulaC16H20ClN3+2
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESClc1ccccc1C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H18ClN3/c17-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)16-7-3-4-8-18-16/h1-8H,9-13H2/p+2
InChIKeyHLYCTDSTKHSRAB-UHFFFAOYSA-P
XLogP1.06
TPSA21.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 9035516
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2421385
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131460
2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 7774446
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6950624
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 9035532
1-(3-chloro-2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243434
N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide
CID 8546858

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (CID 6937348) is 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is Clc1ccccc1C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The InChIKey is HLYCTDSTKHSRAB-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H18ClN3/c17-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)16-7-3-4-8-18-16/h1-8H,9-13H2/p+2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium has a molecular weight of 289.81 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is sourced from PubChem (CID 6937348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).