N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine

C19H26N3S+ — CID 2144597

IUPACN-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine
SMILESCc1ccc(C[NH+]2CCN(N=Cc3ccc(C)s3)CC2)c(C)c1
InChIInChI=1S/C19H25N3S/c1-15-4-6-18(16(2)12-15)14-21-8-10-22(11-9-21)20-13-19-7-5-17(3)23-19/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyRWJWQVGTKBUHNR-UHFFFAOYSA-O
MW328.51 g/mol
LogP2.41
Rot. Bonds4

About N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine

N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine (PubChem CID 2144597) has the molecular formula C19H26N3S+ and a molecular weight of 328.51 g/mol. Its IUPAC name is N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine
PubChem CID2144597
Molecular FormulaC19H26N3S+
Molecular Weight328.51 g/mol
Exact Mass328.18
IUPAC NameN-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine
SMILESCc1ccc(C[NH+]2CCN(N=Cc3ccc(C)s3)CC2)c(C)c1
InChIInChI=1S/C19H25N3S/c1-15-4-6-18(16(2)12-15)14-21-8-10-22(11-9-21)20-13-19-7-5-17(3)23-19/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyRWJWQVGTKBUHNR-UHFFFAOYSA-O
XLogP2.41
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 52.41
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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Related Compounds

(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine
CID 6893930
(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6897565
4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol
CID 2144594
(Z)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-thiophen-2-ylmethanimine
CID 5393057
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine
CID 879090
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 879250
(Z)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-phenylmethanimine
CID 5415240
(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6880210
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199
(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6893865
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 6886002
(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6899953

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine?
The IUPAC name of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine (CID 2144597) is N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine.
What is the SMILES notation for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine?
The canonical SMILES for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine is Cc1ccc(C[NH+]2CCN(N=Cc3ccc(C)s3)CC2)c(C)c1.
What is the InChIKey of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine?
The InChIKey is RWJWQVGTKBUHNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3S/c1-15-4-6-18(16(2)12-15)14-21-8-10-22(11-9-21)20-13-19-7-5-17(3)23-19/h4-7,12-13H,8-11,14H2,1-3H3/p+1.
What are the key properties of N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine?
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine has a molecular weight of 328.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 2144597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).