1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium

C20H27N2+ — CID 6983204

IUPAC1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
SMILESCc1ccccc1C[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C20H26N2/c1-16-8-6-10-20(18(16)3)22-13-11-21(12-14-22)15-19-9-5-4-7-17(19)2/h4-10H,11-15H2,1-3H3/p+1
InChIKeyGBKHHQSUZKQCQR-UHFFFAOYSA-O
MW295.45 g/mol
LogP2.52
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium

1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium (PubChem CID 6983204) has the molecular formula C20H27N2+ and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
PubChem CID6983204
Molecular FormulaC20H27N2+
Molecular Weight295.45 g/mol
Exact Mass295.22
IUPAC Name1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
SMILESCc1ccccc1C[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C20H26N2/c1-16-8-6-10-20(18(16)3)22-13-11-21(12-14-22)15-19-9-5-4-7-17(19)2/h4-10H,11-15H2,1-3H3/p+1
InChIKeyGBKHHQSUZKQCQR-UHFFFAOYSA-O
XLogP2.52
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 6940677
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185112
1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 8582652
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185151
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium (CID 6983204) is 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium is Cc1ccccc1C[NH+]1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is GBKHHQSUZKQCQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2/c1-16-8-6-10-20(18(16)3)22-13-11-21(12-14-22)15-19-9-5-4-7-17(19)2/h4-10H,11-15H2,1-3H3/p+1.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium?
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium has a molecular weight of 295.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6983204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).