1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium

C15H17BrClN2S+ — CID 6962456

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium
SMILESClc1ccc(N2CC[NH+](Cc3cc(Br)cs3)CC2)cc1
InChIInChI=1S/C15H16BrClN2S/c16-12-9-15(20-11-12)10-18-5-7-19(8-6-18)14-3-1-13(17)2-4-14/h1-4,9,11H,5-8,10H2/p+1
InChIKeySNMRDMOPEGPAOI-UHFFFAOYSA-O
MW372.74 g/mol
LogP3.07
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium

1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium (PubChem CID 6962456) has the molecular formula C15H17BrClN2S+ and a molecular weight of 372.74 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium
PubChem CID6962456
Molecular FormulaC15H17BrClN2S+
Molecular Weight372.74 g/mol
Exact Mass371.00
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium
SMILESClc1ccc(N2CC[NH+](Cc3cc(Br)cs3)CC2)cc1
InChIInChI=1S/C15H16BrClN2S/c16-12-9-15(20-11-12)10-18-5-7-19(8-6-18)14-3-1-13(17)2-4-14/h1-4,9,11H,5-8,10H2/p+1
InChIKeySNMRDMOPEGPAOI-UHFFFAOYSA-O
XLogP3.07
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine
CID 6456260
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8592232
4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one
CID 6987170
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 8590676
N-[(4-bromothiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-methylmethanamine
CID 63458325
1-(4-chlorophenyl)-4-[(E)-2-chloro-3-phenylprop-2-enyl]piperazin-4-ium
CID 2055582
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
1-[(2,4-difluorophenyl)methyl]-4-(4-methylphenyl)piperazin-1-ium
CID 6942770
1-[(3-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazine
CID 63464192

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium (CID 6962456) is 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium is Clc1ccc(N2CC[NH+](Cc3cc(Br)cs3)CC2)cc1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium?
The InChIKey is SNMRDMOPEGPAOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrClN2S/c16-12-9-15(20-11-12)10-18-5-7-19(8-6-18)14-3-1-13(17)2-4-14/h1-4,9,11H,5-8,10H2/p+1.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium?
1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium has a molecular weight of 372.74 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium is sourced from PubChem (CID 6962456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).