4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium

C14H22ClN2+ — CID 127039294

IUPAC4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium
SMILESCC[N+]1(CC)CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H22ClN2/c1-3-17(4-2)11-9-16(10-12-17)14-7-5-13(15)6-8-14/h5-8H,3-4,9-12H2,1-2H3/q+1
InChIKeyJJJPLNRLPBKKAE-UHFFFAOYSA-N
MW253.80 g/mol
LogP3.02
Rot. Bonds3

About 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium

4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium (PubChem CID 127039294) has the molecular formula C14H22ClN2+ and a molecular weight of 253.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium
PubChem CID127039294
Molecular FormulaC14H22ClN2+
Molecular Weight253.80 g/mol
Exact Mass253.15
IUPAC Name4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium
SMILESCC[N+]1(CC)CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H22ClN2/c1-3-17(4-2)11-9-16(10-12-17)14-7-5-13(15)6-8-14/h5-8H,3-4,9-12H2,1-2H3/q+1
InChIKeyJJJPLNRLPBKKAE-UHFFFAOYSA-N
XLogP3.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.80
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

8-(4-chlorophenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 142602352
3-(4,4-diethylpiperazin-4-ium-1-yl)phenol
CID 127039966
1-ethyl-4-phenyl-1-propylpiperazin-1-ium
CID 58063718
1-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 21388286
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 43135337
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-methylethanamine
CID 43135360
4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium
CID 158936309
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
1-(4-chlorophenyl)-4-methylpiperidin-4-ol;ethane
CID 155585717
1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
CID 152771280
4-(4-chlorophenyl)-1-ethylpiperazin-2-one
CID 117013599
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]pentan-3-amine
CID 62573775

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium?
The IUPAC name of 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium (CID 127039294) is 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium.
What is the SMILES notation for 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium?
The canonical SMILES for 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium is CC[N+]1(CC)CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium?
The InChIKey is JJJPLNRLPBKKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN2/c1-3-17(4-2)11-9-16(10-12-17)14-7-5-13(15)6-8-14/h5-8H,3-4,9-12H2,1-2H3/q+1.
What are the key properties of 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium?
4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium has a molecular weight of 253.80 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,1-diethylpiperazin-1-ium is sourced from PubChem (CID 127039294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).