1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

C16H26N2O4+2 — CID 4745670

About 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 4745670) has the molecular formula C16H26N2O4+2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
• PubChem CID: 4745670
• Molecular Formula: C16H26N2O4+2
• Molecular Weight: 310.39 g/mol
• Exact Mass: 310.19
• IUPAC Name: 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
• SMILES: CC[NH+]1CC[NH+](CC(O)COc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C16H24N2O4/c1-2-17-5-7-18(8-6-17)10-13(19)11-20-14-3-4-15-16(9-14)22-12-21-15/h3-4,9,13,19H,2,5-8,10-12H2,1H3/p+2
• InChIKey: MWHAVCWXXNMAKZ-UHFFFAOYSA-P
• XLogP: -2.04
• TPSA: 56.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.39
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?

The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 4745670) is 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?

The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is CC[NH+]1CC[NH+](CC(O)COc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?

The InChIKey is MWHAVCWXXNMAKZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H24N2O4/c1-2-17-5-7-18(8-6-17)10-13(19)11-20-14-3-4-15-16(9-14)22-12-21-15/h3-4,9,13,19H,2,5-8,10-12H2,1H3/p+2.

What are the key properties of 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?

1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 310.39 g/mol, XLogP of -2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 4745670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).