1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

C21H29BrN2O3+2 — CID 4755004

IUPAC1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H27BrN2O3/c1-25-19-12-17(13-20(26-2)21(19)27-3)15-24-9-7-23(8-10-24)14-16-5-4-6-18(22)11-16/h4-6,11-13H,7-10,14-15H2,1-3H3/p+2
InChIKeyFQXWTLAEODJWBH-UHFFFAOYSA-P
MW437.38 g/mol
LogP0.96
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4755004) has the molecular formula C21H29BrN2O3+2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4755004
Molecular FormulaC21H29BrN2O3+2
Molecular Weight437.38 g/mol
Exact Mass436.14
IUPAC Name1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H27BrN2O3/c1-25-19-12-17(13-20(26-2)21(19)27-3)15-24-9-7-23(8-10-24)14-16-5-4-6-18(22)11-16/h4-6,11-13H,7-10,14-15H2,1-3H3/p+2
InChIKeyFQXWTLAEODJWBH-UHFFFAOYSA-P
XLogP0.96
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4744187
1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
CID 6939911
1-[(2,4-dimethylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4748229
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-[(3-bromophenyl)methyl]-4-[(1S,2R)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988447
1-[(3-bromophenyl)methyl]-4-[(1R,2S)-2-methylcyclohexyl]piperazine-1,4-diium
CID 6988448
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 4755004) is 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cc(C[NH+]2CC[NH+](Cc3cccc(Br)c3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is FQXWTLAEODJWBH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27BrN2O3/c1-25-19-12-17(13-20(26-2)21(19)27-3)15-24-9-7-23(8-10-24)14-16-5-4-6-18(22)11-16/h4-6,11-13H,7-10,14-15H2,1-3H3/p+2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 437.38 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4755004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).