1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium

C16H21N2S+ — CID 6983170

IUPAC1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
SMILESCc1ccccc1N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C16H20N2S/c1-14-5-2-3-7-16(14)18-10-8-17(9-11-18)13-15-6-4-12-19-15/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyHGUREMIREJWVIY-UHFFFAOYSA-O
MW273.43 g/mol
LogP1.96
Rot. Bonds3

About 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium

1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium (PubChem CID 6983170) has the molecular formula C16H21N2S+ and a molecular weight of 273.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
PubChem CID6983170
Molecular FormulaC16H21N2S+
Molecular Weight273.43 g/mol
Exact Mass273.14
IUPAC Name1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
SMILESCc1ccccc1N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C16H20N2S/c1-14-5-2-3-7-16(14)18-10-8-17(9-11-18)13-15-6-4-12-19-15/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyHGUREMIREJWVIY-UHFFFAOYSA-O
XLogP1.96
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazin-1-ium
CID 6938160
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
1-(2-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium
CID 6944083
(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2336265
2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 7131789
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028215
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028497
N-(4-methoxyphenyl)-4-[[4-(2-methylphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
CID 8725773
(4R)-1-(2-chlorophenyl)-4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carbonyl]pyrrolidin-2-one
CID 9119468
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The IUPAC name of 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium (CID 6983170) is 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The canonical SMILES for 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium is Cc1ccccc1N1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The InChIKey is HGUREMIREJWVIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2S/c1-14-5-2-3-7-16(14)18-10-8-17(9-11-18)13-15-6-4-12-19-15/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium?
1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium has a molecular weight of 273.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 6983170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).