1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium

C16H21BrN2O+2 — CID 4741914

IUPAC1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
SMILESBrc1ccc(C[NH+]2CC[NH+](Cc3ccco3)CC2)cc1
InChIInChI=1S/C16H19BrN2O/c17-15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)13-16-2-1-11-20-16/h1-6,11H,7-10,12-13H2/p+2
InChIKeyWGIQPCUQNARILO-UHFFFAOYSA-P
MW337.26 g/mol
LogP0.53
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium

1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium (PubChem CID 4741914) has the molecular formula C16H21BrN2O+2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
PubChem CID4741914
Molecular FormulaC16H21BrN2O+2
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
SMILESBrc1ccc(C[NH+]2CC[NH+](Cc3ccco3)CC2)cc1
InChIInChI=1S/C16H19BrN2O/c17-15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)13-16-2-1-11-20-16/h1-6,11H,7-10,12-13H2/p+2
InChIKeyWGIQPCUQNARILO-UHFFFAOYSA-P
XLogP0.53
TPSA22.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 4741925
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 6961721
1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 6981564
1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
CID 7478090
1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
CID 7170016
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432
2-[4-(4-bromophenyl)-3-chlorobutyl]furan
CID 63519888
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 4745803

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium (CID 4741914) is 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium is Brc1ccc(C[NH+]2CC[NH+](Cc3ccco3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium?
The InChIKey is WGIQPCUQNARILO-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H19BrN2O/c17-15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)13-16-2-1-11-20-16/h1-6,11H,7-10,12-13H2/p+2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium?
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium has a molecular weight of 337.26 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4741914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).