1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium

C20H27N2S+ — CID 7440851

IUPAC1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
SMILESCSc1ccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C20H26N2S/c1-16-4-5-17(2)20(14-16)22-12-10-21(11-13-22)15-18-6-8-19(23-3)9-7-18/h4-9,14H,10-13,15H2,1-3H3/p+1
InChIKeyDHGQQCDEABDCNU-UHFFFAOYSA-O
MW327.52 g/mol
LogP2.93
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium

1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium (PubChem CID 7440851) has the molecular formula C20H27N2S+ and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
PubChem CID7440851
Molecular FormulaC20H27N2S+
Molecular Weight327.52 g/mol
Exact Mass327.19
IUPAC Name1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
SMILESCSc1ccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C20H26N2S/c1-16-4-5-17(2)20(14-16)22-12-10-21(11-13-22)15-18-6-8-19(23-3)9-7-18/h4-9,14H,10-13,15H2,1-3H3/p+1
InChIKeyDHGQQCDEABDCNU-UHFFFAOYSA-O
XLogP2.93
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235
1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium
CID 7440725
N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6942850
2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 2244823
1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
CID 7389278
1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
CID 6920428
2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol
CID 7440971
1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
CID 7329152
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazin-1-ium
CID 6938160
1-(2,5-dimethylphenyl)-4-(hydroxymethyl)piperidin-4-ol
CID 143566862
1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 23767471
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium (CID 7440851) is 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium is CSc1ccc(C[NH+]2CCN(c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium?
The InChIKey is DHGQQCDEABDCNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2S/c1-16-4-5-17(2)20(14-16)22-12-10-21(11-13-22)15-18-6-8-19(23-3)9-7-18/h4-9,14H,10-13,15H2,1-3H3/p+1.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium?
1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium has a molecular weight of 327.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 7440851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).