1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium

C11H19BrN2S+2 — CID 6939403

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C11H17BrN2S/c1-2-13-5-7-14(8-6-13)9-10-3-4-11(12)15-10/h3-4H,2,5-9H2,1H3/p+2
InChIKeyPXQOOTRIRRMNAK-UHFFFAOYSA-P
MW291.26 g/mol
LogP-0.19
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium

1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium (PubChem CID 6939403) has the molecular formula C11H19BrN2S+2 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
PubChem CID6939403
Molecular FormulaC11H19BrN2S+2
Molecular Weight291.26 g/mol
Exact Mass290.04
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C11H17BrN2S/c1-2-13-5-7-14(8-6-13)9-10-3-4-11(12)15-10/h3-4H,2,5-9H2,1H3/p+2
InChIKeyPXQOOTRIRRMNAK-UHFFFAOYSA-P
XLogP-0.19
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8617987
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258870
[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine
CID 8007592
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8618061
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
CID 8618234
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9357362
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 9258930
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9184645
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
CID 8624052
3-[(5-bromothiophen-2-yl)methyl]pentan-3-amine
CID 62619965

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium (CID 6939403) is 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is PXQOOTRIRRMNAK-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H17BrN2S/c1-2-13-5-7-14(8-6-13)9-10-3-4-11(12)15-10/h3-4H,2,5-9H2,1H3/p+2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium?
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 291.26 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 6939403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).