1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium

C13H22N2+2 — CID 6937365

IUPAC1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCc1ccccc1C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C13H20N2/c1-12-5-3-4-6-13(12)11-15-9-7-14(2)8-10-15/h3-6H,7-11H2,1-2H3/p+2
InChIKeyASNZWAPWDAKYIU-UHFFFAOYSA-P
MW206.33 g/mol
LogP-1.09
Rot. Bonds2

About 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium

1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 6937365) has the molecular formula C13H22N2+2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID6937365
Molecular FormulaC13H22N2+2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
SMILESCc1ccccc1C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C13H20N2/c1-12-5-3-4-6-13(12)11-15-9-7-14(2)8-10-15/h3-6H,7-11H2,1-2H3/p+2
InChIKeyASNZWAPWDAKYIU-UHFFFAOYSA-P
XLogP-1.09
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084
1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410070
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 5175463
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6981994
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348668
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 7109025
3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
CID 5070524
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4755157
9-ethyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]carbazole
CID 2162936
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium (CID 6937365) is 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is Cc1ccccc1C[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is ASNZWAPWDAKYIU-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H20N2/c1-12-5-3-4-6-13(12)11-15-9-7-14(2)8-10-15/h3-6H,7-11H2,1-2H3/p+2.
What are the key properties of 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium?
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 206.33 g/mol, XLogP of -1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6937365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).