N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine

C19H23ClN3S+ — CID 2180312

IUPACN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
SMILESCSc1ccc(C=NN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H22ClN3S/c1-24-19-8-4-16(5-9-19)14-21-23-12-10-22(11-13-23)15-17-2-6-18(20)7-3-17/h2-9,14H,10-13,15H2,1H3/p+1
InChIKeyYXGRRKZZDIPOLM-UHFFFAOYSA-O
MW360.93 g/mol
LogP2.80
Rot. Bonds5

About N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine

N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine (PubChem CID 2180312) has the molecular formula C19H23ClN3S+ and a molecular weight of 360.93 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
PubChem CID2180312
Molecular FormulaC19H23ClN3S+
Molecular Weight360.93 g/mol
Exact Mass360.13
IUPAC NameN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
SMILESCSc1ccc(C=NN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H22ClN3S/c1-24-19-8-4-16(5-9-19)14-21-23-12-10-22(11-13-23)15-17-2-6-18(20)7-3-17/h2-9,14H,10-13,15H2,1H3/p+1
InChIKeyYXGRRKZZDIPOLM-UHFFFAOYSA-O
XLogP2.80
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 52.80
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 N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The IUPAC name of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine (CID 2180312) is N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The canonical SMILES for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine is CSc1ccc(C=NN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The InChIKey is YXGRRKZZDIPOLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN3S/c1-24-19-8-4-16(5-9-19)14-21-23-12-10-22(11-13-23)15-17-2-6-18(20)7-3-17/h2-9,14H,10-13,15H2,1H3/p+1.
What are the key properties of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine has a molecular weight of 360.93 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine is sourced from PubChem (CID 2180312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).