2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate

C14H18Cl2NO2+ — CID 7321548

IUPAC2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate
SMILESO=C(OCC[NH+]1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO2/c15-11-4-5-12(13(16)10-11)14(18)19-9-8-17-6-2-1-3-7-17/h4-5,10H,1-3,6-9H2/p+1
InChIKeyZETYXPLBAIGRQV-UHFFFAOYSA-O
MW303.21 g/mol
LogP2.22
Rot. Bonds4

About 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate

2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate (PubChem CID 7321548) has the molecular formula C14H18Cl2NO2+ and a molecular weight of 303.21 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate
PubChem CID7321548
Molecular FormulaC14H18Cl2NO2+
Molecular Weight303.21 g/mol
Exact Mass302.07
IUPAC Name2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate
SMILESO=C(OCC[NH+]1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO2/c15-11-4-5-12(13(16)10-11)14(18)19-9-8-17-6-2-1-3-7-17/h4-5,10H,1-3,6-9H2/p+1
InChIKeyZETYXPLBAIGRQV-UHFFFAOYSA-O
XLogP2.22
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
propyl 2,5-dichlorobenzoate
CID 43389536
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
propyl 2-amino-4-chlorobenzoate
CID 28690133
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7508273
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873014
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate?
The IUPAC name of 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate (CID 7321548) is 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate.
What is the SMILES notation for 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate?
The canonical SMILES for 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate is O=C(OCC[NH+]1CCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate?
The InChIKey is ZETYXPLBAIGRQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17Cl2NO2/c15-11-4-5-12(13(16)10-11)14(18)19-9-8-17-6-2-1-3-7-17/h4-5,10H,1-3,6-9H2/p+1.
What are the key properties of 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate?
2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate has a molecular weight of 303.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate is sourced from PubChem (CID 7321548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).