1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium

C15H25BrN2O2+2 — CID 2581089

IUPAC1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+](CCOCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C15H23BrN2O2/c1-17-5-7-18(8-6-17)9-10-19-11-12-20-15-4-2-3-14(16)13-15/h2-4,13H,5-12H2,1H3/p+2
InChIKeyAEHZNCWQHCBLAA-UHFFFAOYSA-P
MW345.28 g/mol
LogP-0.74
Rot. Bonds7

About 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium

1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium (PubChem CID 2581089) has the molecular formula C15H25BrN2O2+2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
PubChem CID2581089
Molecular FormulaC15H25BrN2O2+2
Molecular Weight345.28 g/mol
Exact Mass344.11
IUPAC Name1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+](CCOCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C15H23BrN2O2/c1-17-5-7-18(8-6-17)9-10-19-11-12-20-15-4-2-3-14(16)13-15/h2-4,13H,5-12H2,1H3/p+2
InChIKeyAEHZNCWQHCBLAA-UHFFFAOYSA-P
XLogP-0.74
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 5-0.74
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

4-[2-[2-(3-bromophenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2296505
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
CID 7244689
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2269433
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055
1-bromo-3-[2-(2-methoxyethoxy)ethoxy]benzene;ethane
CID 144931224
1-bromo-3-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]benzene
CID 2899232
1-bromo-3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]benzene
CID 103404159
1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium
CID 2195614
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
2-[2-(3-bromophenoxy)ethoxy]-N-ethylethanamine
CID 62337630
1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2296803

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium (CID 2581089) is 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+](CCOCCOc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium?
The InChIKey is AEHZNCWQHCBLAA-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H23BrN2O2/c1-17-5-7-18(8-6-17)9-10-19-11-12-20-15-4-2-3-14(16)13-15/h2-4,13H,5-12H2,1H3/p+2.
What are the key properties of 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium?
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium has a molecular weight of 345.28 g/mol, XLogP of -0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 2581089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).