1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine

C16H18BrClN3S+ — CID 3710833

IUPAC1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESClc1ccc(C[NH+]2CCN(N=Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H17BrClN3S/c17-16-6-5-15(22-16)11-19-21-9-7-20(8-10-21)12-13-1-3-14(18)4-2-13/h1-6,11H,7-10,12H2/p+1
InChIKeyVODDMAZZKKYCHC-UHFFFAOYSA-O
MW399.77 g/mol
LogP2.90
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine

1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine (PubChem CID 3710833) has the molecular formula C16H18BrClN3S+ and a molecular weight of 399.77 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine
PubChem CID3710833
Molecular FormulaC16H18BrClN3S+
Molecular Weight399.77 g/mol
Exact Mass398.01
IUPAC Name1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESClc1ccc(C[NH+]2CCN(N=Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H17BrClN3S/c17-16-6-5-15(22-16)11-19-21-9-7-20(8-10-21)12-13-1-3-14(18)4-2-13/h1-6,11H,7-10,12H2/p+1
InChIKeyVODDMAZZKKYCHC-UHFFFAOYSA-O
XLogP2.90
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine (CID 3710833) is 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine is Clc1ccc(C[NH+]2CCN(N=Cc3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The InChIKey is VODDMAZZKKYCHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17BrClN3S/c17-16-6-5-15(22-16)11-19-21-9-7-20(8-10-21)12-13-1-3-14(18)4-2-13/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine?
1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine has a molecular weight of 399.77 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine is sourced from PubChem (CID 3710833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).