1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium

C22H32N2O4+2 — CID 7405993

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3cccc(OC)c3OC)CC2)cc(OC)c1
InChIInChI=1S/C22H30N2O4/c1-25-19-12-17(13-20(14-19)26-2)15-23-8-10-24(11-9-23)16-18-6-5-7-21(27-3)22(18)28-4/h5-7,12-14H,8-11,15-16H2,1-4H3/p+2
InChIKeyYTZREVVYYUAASL-UHFFFAOYSA-P
MW388.51 g/mol
LogP0.20
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 7405993) has the molecular formula C22H32N2O4+2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID7405993
Molecular FormulaC22H32N2O4+2
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3cccc(OC)c3OC)CC2)cc(OC)c1
InChIInChI=1S/C22H30N2O4/c1-25-19-12-17(13-20(14-19)26-2)15-23-8-10-24(11-9-23)16-18-6-5-7-21(27-3)22(18)28-4/h5-7,12-14H,8-11,15-16H2,1-4H3/p+2
InChIKeyYTZREVVYYUAASL-UHFFFAOYSA-P
XLogP0.20
TPSA45.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145
1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7319029
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11897053
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium (CID 7405993) is 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cc(C[NH+]2CC[NH+](Cc3cccc(OC)c3OC)CC2)cc(OC)c1.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is YTZREVVYYUAASL-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N2O4/c1-25-19-12-17(13-20(14-19)26-2)15-23-8-10-24(11-9-23)16-18-6-5-7-21(27-3)22(18)28-4/h5-7,12-14H,8-11,15-16H2,1-4H3/p+2.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 388.51 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7405993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).