1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride

C23H34Cl2N2O4 — CID 18527517

IUPAC1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride
SMILESCCOc1ccccc1[NH+]1CC[NH+](CCc2cc(OC)c(OC)c(OC)c2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H32N2O4.2ClH/c1-5-29-20-9-7-6-8-19(20)25-14-12-24(13-15-25)11-10-18-16-21(26-2)23(28-4)22(17-18)27-3;;/h6-9,16-17H,5,10-15H2,1-4H3;2*1H
InChIKeyZSSDMIQPMJKPSP-UHFFFAOYSA-N
MW473.44 g/mol
LogP-5.22
Rot. Bonds9

About 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride

1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride (PubChem CID 18527517) has the molecular formula C23H34Cl2N2O4 and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride
PubChem CID18527517
Molecular FormulaC23H34Cl2N2O4
Molecular Weight473.44 g/mol
Exact Mass472.19
IUPAC Name1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride
SMILESCCOc1ccccc1[NH+]1CC[NH+](CCc2cc(OC)c(OC)c(OC)c2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H32N2O4.2ClH/c1-5-29-20-9-7-6-8-19(20)25-14-12-24(13-15-25)11-10-18-16-21(26-2)23(28-4)22(17-18)27-3;;/h6-9,16-17H,5,10-15H2,1-4H3;2*1H
InChIKeyZSSDMIQPMJKPSP-UHFFFAOYSA-N
XLogP-5.22
TPSA45.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 5-5.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride?
The IUPAC name of 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride (CID 18527517) is 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride is CCOc1ccccc1[NH+]1CC[NH+](CCc2cc(OC)c(OC)c(OC)c2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride?
The InChIKey is ZSSDMIQPMJKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4.2ClH/c1-5-29-20-9-7-6-8-19(20)25-14-12-24(13-15-25)11-10-18-16-21(26-2)23(28-4)22(17-18)27-3;;/h6-9,16-17H,5,10-15H2,1-4H3;2*1H.
What are the key properties of 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride?
1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride has a molecular weight of 473.44 g/mol, XLogP of -5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride is sourced from PubChem (CID 18527517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).