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

C14H23BrN2O2+2 — CID 2298409

IUPAC1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium
SMILESBrc1ccccc1OCCOCC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C14H21BrN2O2/c15-13-3-1-2-4-14(13)19-12-11-18-10-9-17-7-5-16-6-8-17/h1-4,16H,5-12H2/p+2
InChIKeyVEDXVNPWLDTCRP-UHFFFAOYSA-P
MW331.25 g/mol
LogP-0.69
Rot. Bonds7

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

1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium (PubChem CID 2298409) has the molecular formula C14H23BrN2O2+2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium
PubChem CID2298409
Molecular FormulaC14H23BrN2O2+2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium
SMILESBrc1ccccc1OCCOCC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C14H21BrN2O2/c15-13-3-1-2-4-14(13)19-12-11-18-10-9-17-7-5-16-6-8-17/h1-4,16H,5-12H2/p+2
InChIKeyVEDXVNPWLDTCRP-UHFFFAOYSA-P
XLogP-0.69
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 5-0.69
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-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832
1-[2-(2-phenylphenoxy)ethyl]piperazine-1,4-diium
CID 7442998
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7424723
1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium
CID 2194718
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium
CID 7241063
1-bromo-2-[2-(2-bromophenoxy)ethoxymethyl]benzene
CID 171578951
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperidine
CID 31196285
1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
CID 7244689
[2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]phenyl]methanol
CID 7380493
2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
CID 7380430
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine
CID 2298410

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium (CID 2298409) is 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium is Brc1ccccc1OCCOCC[NH+]1CC[NH2+]CC1.
What is the InChIKey of 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
The InChIKey is VEDXVNPWLDTCRP-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21BrN2O2/c15-13-3-1-2-4-14(13)19-12-11-18-10-9-17-7-5-16-6-8-17/h1-4,16H,5-12H2/p+2.
What are the key properties of 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium?
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium has a molecular weight of 331.25 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium is sourced from PubChem (CID 2298409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).