1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium

C20H36N3O2+3 — CID 4754357

IUPAC1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](C2CC[NH+](Cc3cc(OC)ccc3OC)CC2)CC1
InChIInChI=1S/C20H33N3O2/c1-4-21-11-13-23(14-12-21)18-7-9-22(10-8-18)16-17-15-19(24-2)5-6-20(17)25-3/h5-6,15,18H,4,7-14,16H2,1-3H3/p+3
InChIKeyIEZWDEBKNJGRDK-UHFFFAOYSA-Q
MW350.53 g/mol
LogP-1.95
Rot. Bonds6

About 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium

1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium (PubChem CID 4754357) has the molecular formula C20H36N3O2+3 and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
PubChem CID4754357
Molecular FormulaC20H36N3O2+3
Molecular Weight350.53 g/mol
Exact Mass350.28
IUPAC Name1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](C2CC[NH+](Cc3cc(OC)ccc3OC)CC2)CC1
InChIInChI=1S/C20H33N3O2/c1-4-21-11-13-23(14-12-21)18-7-9-22(10-8-18)16-17-15-19(24-2)5-6-20(17)25-3/h5-6,15,18H,4,7-14,16H2,1-3H3/p+3
InChIKeyIEZWDEBKNJGRDK-UHFFFAOYSA-Q
XLogP-1.95
TPSA31.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
1-ethyl-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7026518
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7344854
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 6982029
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 7325691
1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7325626
1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium
CID 7471844

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium (CID 4754357) is 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+](C2CC[NH+](Cc3cc(OC)ccc3OC)CC2)CC1.
What is the InChIKey of 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium?
The InChIKey is IEZWDEBKNJGRDK-UHFFFAOYSA-Q. The full InChI is InChI=1S/C20H33N3O2/c1-4-21-11-13-23(14-12-21)18-7-9-22(10-8-18)16-17-15-19(24-2)5-6-20(17)25-3/h5-6,15,18H,4,7-14,16H2,1-3H3/p+3.
What are the key properties of 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium?
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium has a molecular weight of 350.53 g/mol, XLogP of -1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 4754357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).