(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol

C25H36N2O4+2 — CID 6960337

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol (PubChem CID 6960337) has the molecular formula C25H36N2O4+2 and a molecular weight of 428.57 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol
• PubChem CID: 6960337
• Molecular Formula: C25H36N2O4+2
• Molecular Weight: 428.57 g/mol
• Exact Mass: 428.27
• IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol
• SMILES: CC(C)(C)c1ccc(OC[C@H](O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C25H34N2O4/c1-25(2,3)20-5-7-22(8-6-20)29-17-21(28)16-27-12-10-26(11-13-27)15-19-4-9-23-24(14-19)31-18-30-23/h4-9,14,21,28H,10-13,15-18H2,1-3H3/p+2/t21-/m1/s1
• InChIKey: ZVAGYYMRMYJSOW-OAQYLSRUSA-P
• XLogP: 0.44
• TPSA: 56.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.57
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol (CID 6960337) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol is CC(C)(C)c1ccc(OC[C@H](O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1.

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

The InChIKey is ZVAGYYMRMYJSOW-OAQYLSRUSA-P. The full InChI is InChI=1S/C25H34N2O4/c1-25(2,3)20-5-7-22(8-6-20)29-17-21(28)16-27-12-10-26(11-13-27)15-19-4-9-23-24(14-19)31-18-30-23/h4-9,14,21,28H,10-13,15-18H2,1-3H3/p+2/t21-/m1/s1.

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol has a molecular weight of 428.57 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol is sourced from PubChem (CID 6960337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).