1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium

C18H32N2O2+2 — CID 4741512

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
SMILESCCC(CC)[NH+]1CC[NH+](Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C18H30N2O2/c1-5-16(6-2)20-11-9-19(10-12-20)14-15-13-17(21-3)7-8-18(15)22-4/h7-8,13,16H,5-6,9-12,14H2,1-4H3/p+2
InChIKeyMRYAFXGLZPERJL-UHFFFAOYSA-P
MW308.47 g/mol
LogP0.18
Rot. Bonds7

About 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium

1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium (PubChem CID 4741512) has the molecular formula C18H32N2O2+2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
PubChem CID4741512
Molecular FormulaC18H32N2O2+2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
SMILESCCC(CC)[NH+]1CC[NH+](Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C18H30N2O2/c1-5-16(6-2)20-11-9-19(10-12-20)14-15-13-17(21-3)7-8-18(15)22-4/h7-8,13,16H,5-6,9-12,14H2,1-4H3/p+2
InChIKeyMRYAFXGLZPERJL-UHFFFAOYSA-P
XLogP0.18
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6944893
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 7325691
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9330737
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium (CID 4741512) is 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium is CCC(CC)[NH+]1CC[NH+](Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium?
The InChIKey is MRYAFXGLZPERJL-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H30N2O2/c1-5-16(6-2)20-11-9-19(10-12-20)14-15-13-17(21-3)7-8-18(15)22-4/h7-8,13,16H,5-6,9-12,14H2,1-4H3/p+2.
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium?
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium has a molecular weight of 308.47 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium is sourced from PubChem (CID 4741512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).