4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol

C20H27BrN2O3+2 — CID 7028467

IUPAC4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)cc(OC)c1O
InChIInChI=1S/C20H25BrN2O3/c1-25-18-11-16(12-19(26-2)20(18)24)14-23-8-6-22(7-9-23)13-15-4-3-5-17(21)10-15/h3-5,10-12,24H,6-9,13-14H2,1-2H3/p+2
InChIKeyFYEYTEIWUYGCLX-UHFFFAOYSA-P
MW423.35 g/mol
LogP0.66
Rot. Bonds6

About 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol

4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol (PubChem CID 7028467) has the molecular formula C20H27BrN2O3+2 and a molecular weight of 423.35 g/mol. Its IUPAC name is 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
PubChem CID7028467
Molecular FormulaC20H27BrN2O3+2
Molecular Weight423.35 g/mol
Exact Mass422.12
IUPAC Name4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)cc(OC)c1O
InChIInChI=1S/C20H25BrN2O3/c1-25-18-11-16(12-19(26-2)20(18)24)14-23-8-6-22(7-9-23)13-15-4-3-5-17(21)10-15/h3-5,10-12,24H,6-9,13-14H2,1-2H3/p+2
InChIKeyFYEYTEIWUYGCLX-UHFFFAOYSA-P
XLogP0.66
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol with MolForge

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Related Compounds

1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 4755696
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
CID 6939911
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-[(3-bromophenyl)methyl]-4-[(1R,2S)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988448

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol (CID 7028467) is 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol is COc1cc(C[NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)cc(OC)c1O.
What is the InChIKey of 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol?
The InChIKey is FYEYTEIWUYGCLX-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25BrN2O3/c1-25-18-11-16(12-19(26-2)20(18)24)14-23-8-6-22(7-9-23)13-15-4-3-5-17(21)10-15/h3-5,10-12,24H,6-9,13-14H2,1-2H3/p+2.
What are the key properties of 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol?
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol has a molecular weight of 423.35 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 7028467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).