1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium

C20H30N3O2+3 — CID 4741430

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium
SMILESCCOc1cc(C[NH+]2CC[NH+](Cc3ccc[nH+]c3)CC2)ccc1OC
InChIInChI=1S/C20H27N3O2/c1-3-25-20-13-17(6-7-19(20)24-2)15-22-9-11-23(12-10-22)16-18-5-4-8-21-14-18/h4-8,13-14H,3,9-12,15-16H2,1-2H3/p+3
InChIKeyPICCHFXKZDCGGH-UHFFFAOYSA-Q
MW344.48 g/mol
LogP-0.61
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium

1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium (PubChem CID 4741430) has the molecular formula C20H30N3O2+3 and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium
PubChem CID4741430
Molecular FormulaC20H30N3O2+3
Molecular Weight344.48 g/mol
Exact Mass344.23
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium
SMILESCCOc1cc(C[NH+]2CC[NH+](Cc3ccc[nH+]c3)CC2)ccc1OC
InChIInChI=1S/C20H27N3O2/c1-3-25-20-13-17(6-7-19(20)24-2)15-22-9-11-23(12-10-22)16-18-5-4-8-21-14-18/h4-8,13-14H,3,9-12,15-16H2,1-2H3/p+3
InChIKeyPICCHFXKZDCGGH-UHFFFAOYSA-Q
XLogP-0.61
TPSA41.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528
1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6982173
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6944213
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7297417
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 11899373

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium (CID 4741430) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium is CCOc1cc(C[NH+]2CC[NH+](Cc3ccc[nH+]c3)CC2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium?
The InChIKey is PICCHFXKZDCGGH-UHFFFAOYSA-Q. The full InChI is InChI=1S/C20H27N3O2/c1-3-25-20-13-17(6-7-19(20)24-2)15-22-9-11-23(12-10-22)16-18-5-4-8-21-14-18/h4-8,13-14H,3,9-12,15-16H2,1-2H3/p+3.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium has a molecular weight of 344.48 g/mol, XLogP of -0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(pyridin-1-ium-3-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4741430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).