(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol

C24H32N2O4+2 — CID 7157647

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol (PubChem CID 7157647) has the molecular formula C24H32N2O4+2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
• PubChem CID: 7157647
• Molecular Formula: C24H32N2O4+2
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
• SMILES: O[C@@H](COc1ccc2c(c1)CCC2)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C24H30N2O4/c27-21(16-28-22-6-5-19-2-1-3-20(19)13-22)15-26-10-8-25(9-11-26)14-18-4-7-23-24(12-18)30-17-29-23/h4-7,12-13,21,27H,1-3,8-11,14-17H2/p+2/t21-/m1/s1
• InChIKey: CJJBYDGVCVMLSU-OAQYLSRUSA-P
• XLogP: -0.37
• TPSA: 56.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	-0.37
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-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?

The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol (CID 7157647) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol is O[C@@H](COc1ccc2c(c1)CCC2)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is CJJBYDGVCVMLSU-OAQYLSRUSA-P. The full InChI is InChI=1S/C24H30N2O4/c27-21(16-28-22-6-5-19-2-1-3-20(19)13-22)15-26-10-8-25(9-11-26)14-18-4-7-23-24(12-18)30-17-29-23/h4-7,12-13,21,27H,1-3,8-11,14-17H2/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-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol?

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of -0.37, 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-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol is sourced from PubChem (CID 7157647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).