1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium

C21H30N2O2+2 — CID 7098465

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(OC)c(C[NH+]2CC[NH+](Cc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C21H28N2O2/c1-17-4-6-18(7-5-17)15-22-10-12-23(13-11-22)16-19-14-20(24-2)8-9-21(19)25-3/h4-9,14H,10-13,15-16H2,1-3H3/p+2
InChIKeyCUOUZKAMKGJYEX-UHFFFAOYSA-P
MW342.48 g/mol
LogP0.50
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium

1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 7098465) has the molecular formula C21H30N2O2+2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID7098465
Molecular FormulaC21H30N2O2+2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(OC)c(C[NH+]2CC[NH+](Cc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C21H28N2O2/c1-17-4-6-18(7-5-17)15-22-10-12-23(13-11-22)16-19-14-20(24-2)8-9-21(19)25-3/h4-9,14H,10-13,15-16H2,1-3H3/p+2
InChIKeyCUOUZKAMKGJYEX-UHFFFAOYSA-P
XLogP0.50
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 7325691
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
1-[(2,4-dimethoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4755052
1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7319029
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium (CID 7098465) is 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium is COc1ccc(OC)c(C[NH+]2CC[NH+](Cc3ccc(C)cc3)CC2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is CUOUZKAMKGJYEX-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N2O2/c1-17-4-6-18(7-5-17)15-22-10-12-23(13-11-22)16-19-14-20(24-2)8-9-21(19)25-3/h4-9,14H,10-13,15-16H2,1-3H3/p+2.
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 342.48 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7098465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).