1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride

C23H36Cl2N2O3+2 — CID 126958369

IUPAC1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
SMILESCOc1cc(CC[NH+]2CC[NH+](CCc3ccccc3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C23H32N2O3.2ClH/c1-26-21-17-20(18-22(27-2)23(21)28-3)10-12-25-15-13-24(14-16-25)11-9-19-7-5-4-6-8-19;;/h4-8,17-18H,9-16H2,1-3H3;2*1H/p+2
InChIKeyZIWHWBXYDBNKRQ-UHFFFAOYSA-P
MW459.46 g/mol
LogP1.12
Rot. Bonds9

About 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride

1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride (PubChem CID 126958369) has the molecular formula C23H36Cl2N2O3+2 and a molecular weight of 459.46 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
PubChem CID126958369
Molecular FormulaC23H36Cl2N2O3+2
Molecular Weight459.46 g/mol
Exact Mass458.21
IUPAC Name1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride
SMILESCOc1cc(CC[NH+]2CC[NH+](CCc3ccccc3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C23H32N2O3.2ClH/c1-26-21-17-20(18-22(27-2)23(21)28-3)10-12-25-15-13-24(14-16-25)11-9-19-7-5-4-6-8-19;;/h4-8,17-18H,9-16H2,1-3H3;2*1H/p+2
InChIKeyZIWHWBXYDBNKRQ-UHFFFAOYSA-P
XLogP1.12
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium
CID 3313140
1-(2-ethoxyphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium dichloride
CID 18527517
1-(2-fluorophenyl)-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine-1,4-diium
CID 3800907
1-(3-fluoro-4-methylphenyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-4-ium
CID 3829143
2,3-dimethoxy-5-(5-phenylpentyl)aniline
CID 71371223
2-(3-phenylpropyl)-5-(3,4,5-trimethoxyphenyl)pentan-1-ol
CID 22640074
1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
1,2,3-trimethoxy-5-[2-[3-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 171715581
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
1,2,3,4-tetramethoxy-5-(2-phenylethyl)benzene
CID 174438503
N'-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;dihydrochloride
CID 19838089
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride?
The IUPAC name of 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride (CID 126958369) is 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride.
What is the SMILES notation for 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride?
The canonical SMILES for 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride is COc1cc(CC[NH+]2CC[NH+](CCc3ccccc3)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride?
The InChIKey is ZIWHWBXYDBNKRQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H32N2O3.2ClH/c1-26-21-17-20(18-22(27-2)23(21)28-3)10-12-25-15-13-24(14-16-25)11-9-19-7-5-4-6-8-19;;/h4-8,17-18H,9-16H2,1-3H3;2*1H/p+2.
What are the key properties of 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride?
1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride has a molecular weight of 459.46 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium;dihydrochloride is sourced from PubChem (CID 126958369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).