1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

C19H27N3O2+2 — CID 8546254

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESCOc1cc(C)c(C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1OC
InChIInChI=1S/C19H25N3O2/c1-15-12-17(23-2)18(24-3)13-16(15)14-21-8-10-22(11-9-21)19-6-4-5-7-20-19/h4-7,12-13H,8-11,14H2,1-3H3/p+2
InChIKeyBAMJPHLJVMVNMP-UHFFFAOYSA-P
MW329.44 g/mol
LogP0.73
Rot. Bonds5

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (PubChem CID 8546254) has the molecular formula C19H27N3O2+2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
PubChem CID8546254
Molecular FormulaC19H27N3O2+2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESCOc1cc(C)c(C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1OC
InChIInChI=1S/C19H25N3O2/c1-15-12-17(23-2)18(24-3)13-16(15)14-21-8-10-22(11-9-21)19-6-4-5-7-20-19/h4-7,12-13H,8-11,14H2,1-3H3/p+2
InChIKeyBAMJPHLJVMVNMP-UHFFFAOYSA-P
XLogP0.73
TPSA40.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619760
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
2-N-(2-methoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987528
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 2716885
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619465
(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131460
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8616030
5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
CID 8617837
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (CID 8546254) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is COc1cc(C)c(C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The InChIKey is BAMJPHLJVMVNMP-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H25N3O2/c1-15-12-17(23-2)18(24-3)13-16(15)14-21-8-10-22(11-9-21)19-6-4-5-7-20-19/h4-7,12-13H,8-11,14H2,1-3H3/p+2.
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium has a molecular weight of 329.44 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is sourced from PubChem (CID 8546254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).