(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

C17H28N2O5+2 — CID 7386872

About (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 7386872) has the molecular formula C17H28N2O5+2 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
• PubChem CID: 7386872
• Molecular Formula: C17H28N2O5+2
• Molecular Weight: 340.42 g/mol
• Exact Mass: 340.20
• IUPAC Name: (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
• SMILES: OCC[NH+]1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C17H26N2O5/c20-8-7-18-3-5-19(6-4-18)10-15(21)12-22-11-14-1-2-16-17(9-14)24-13-23-16/h1-2,9,15,20-21H,3-8,10-13H2/p+2/t15-/m1/s1
• InChIKey: BWDDXNYYEGRKLY-OAHLLOKOSA-P
• XLogP: -2.93
• TPSA: 77.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.42
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (CID 7386872) is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is OCC[NH+]1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?

The InChIKey is BWDDXNYYEGRKLY-OAHLLOKOSA-P. The full InChI is InChI=1S/C17H26N2O5/c20-8-7-18-3-5-19(6-4-18)10-15(21)12-22-11-14-1-2-16-17(9-14)24-13-23-16/h1-2,9,15,20-21H,3-8,10-13H2/p+2/t15-/m1/s1.

What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 340.42 g/mol, XLogP of -2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 7386872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).