1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium

C17H26Cl2NO+ — CID 2247168

IUPAC1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
SMILESClc1ccc(OCCCCCC[NH+]2CCCCC2)c(Cl)c1
InChIInChI=1S/C17H25Cl2NO/c18-15-8-9-17(16(19)14-15)21-13-7-2-1-4-10-20-11-5-3-6-12-20/h8-9,14H,1-7,10-13H2/p+1
InChIKeyZAHSEWFFPXLNBG-UHFFFAOYSA-O
MW331.31 g/mol
LogP4.00
Rot. Bonds8

About 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium

1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium (PubChem CID 2247168) has the molecular formula C17H26Cl2NO+ and a molecular weight of 331.31 g/mol. Its IUPAC name is 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
PubChem CID2247168
Molecular FormulaC17H26Cl2NO+
Molecular Weight331.31 g/mol
Exact Mass330.14
IUPAC Name1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
SMILESClc1ccc(OCCCCCC[NH+]2CCCCC2)c(Cl)c1
InChIInChI=1S/C17H25Cl2NO/c18-15-8-9-17(16(19)14-15)21-13-7-2-1-4-10-20-11-5-3-6-12-20/h8-9,14H,1-7,10-13H2/p+1
InChIKeyZAHSEWFFPXLNBG-UHFFFAOYSA-O
XLogP4.00
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
CID 2194977
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
CID 2262554
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107
2,4-dichloro-1-oct-7-ynoxybenzene
CID 126538407

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium?
The IUPAC name of 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium (CID 2247168) is 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium.
What is the SMILES notation for 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium?
The canonical SMILES for 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium is Clc1ccc(OCCCCCC[NH+]2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium?
The InChIKey is ZAHSEWFFPXLNBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25Cl2NO/c18-15-8-9-17(16(19)14-15)21-13-7-2-1-4-10-20-11-5-3-6-12-20/h8-9,14H,1-7,10-13H2/p+1.
What are the key properties of 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium?
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium has a molecular weight of 331.31 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium is sourced from PubChem (CID 2247168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).