1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium

C15H23Cl3N2O2+2 — CID 2269834

IUPAC1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](CCOCCOc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H21Cl3N2O2/c1-19-2-4-20(5-3-19)6-7-21-8-9-22-15-13(17)10-12(16)11-14(15)18/h10-11H,2-9H2,1H3/p+2
InChIKeyYHAIUXOOUWRJIE-UHFFFAOYSA-P
MW369.72 g/mol
LogP0.46
Rot. Bonds7

About 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium

1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium (PubChem CID 2269834) has the molecular formula C15H23Cl3N2O2+2 and a molecular weight of 369.72 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium
PubChem CID2269834
Molecular FormulaC15H23Cl3N2O2+2
Molecular Weight369.72 g/mol
Exact Mass368.08
IUPAC Name1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](CCOCCOc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H21Cl3N2O2/c1-19-2-4-20(5-3-19)6-7-21-8-9-22-15-13(17)10-12(16)11-14(15)18/h10-11H,2-9H2,1H3/p+2
InChIKeyYHAIUXOOUWRJIE-UHFFFAOYSA-P
XLogP0.46
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.72
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2269433
1-[2-(2,4-dichloro-6-methylphenoxy)ethyl]piperidin-1-ium
CID 7460460
1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2245875
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089
1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2296803
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2059414
N-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]propan-2-amine
CID 2280812
2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
CID 7380430
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium
CID 7241063
1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2582699
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2183645

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium (CID 2269834) is 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium is C[NH+]1CC[NH+](CCOCCOc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The InChIKey is YHAIUXOOUWRJIE-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H21Cl3N2O2/c1-19-2-4-20(5-3-19)6-7-21-8-9-22-15-13(17)10-12(16)11-14(15)18/h10-11H,2-9H2,1H3/p+2.
What are the key properties of 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium has a molecular weight of 369.72 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium is sourced from PubChem (CID 2269834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).