1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium

C22H31N2O3+ — CID 6983046

IUPAC1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C22H30N2O3/c1-16-7-6-8-19(17(16)2)24-11-9-23(10-12-24)15-18-13-21(26-4)22(27-5)14-20(18)25-3/h6-8,13-14H,9-12,15H2,1-5H3/p+1
InChIKeyVFPAODZSTHUTML-UHFFFAOYSA-O
MW371.50 g/mol
LogP2.23
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium

1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium (PubChem CID 6983046) has the molecular formula C22H31N2O3+ and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
PubChem CID6983046
Molecular FormulaC22H31N2O3+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C22H30N2O3/c1-16-7-6-8-19(17(16)2)24-11-9-23(10-12-24)15-18-13-21(26-4)22(27-5)14-20(18)25-3/h6-8,13-14H,9-12,15H2,1-5H3/p+1
InChIKeyVFPAODZSTHUTML-UHFFFAOYSA-O
XLogP2.23
TPSA35.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 6940677
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine
CID 8582727
1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 8582652
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol
CID 7440971
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium (CID 6983046) is 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium is COc1cc(OC)c(OC)cc1C[NH+]1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is VFPAODZSTHUTML-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O3/c1-16-7-6-8-19(17(16)2)24-11-9-23(10-12-24)15-18-13-21(26-4)22(27-5)14-20(18)25-3/h6-8,13-14H,9-12,15H2,1-5H3/p+1.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium?
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 371.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6983046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).