(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol

C23H32N2O4+2 — CID 6988938

About (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol (PubChem CID 6988938) has the molecular formula C23H32N2O4+2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
• PubChem CID: 6988938
• Molecular Formula: C23H32N2O4+2
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.24
• IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
• SMILES: Cc1cc(C)cc(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1
• InChI: InChI=1S/C23H30N2O4/c1-17-9-18(2)11-21(10-17)27-15-20(26)14-25-7-5-24(6-8-25)13-19-3-4-22-23(12-19)29-16-28-22/h3-4,9-12,20,26H,5-8,13-16H2,1-2H3/p+2/t20-/m0/s1
• InChIKey: ZVHFPVLLVIJCMW-FQEVSTJZSA-P
• XLogP: -0.24
• TPSA: 56.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol (CID 6988938) is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol.

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

The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol is Cc1cc(C)cc(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1.

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

The InChIKey is ZVHFPVLLVIJCMW-FQEVSTJZSA-P. The full InChI is InChI=1S/C23H30N2O4/c1-17-9-18(2)11-21(10-17)27-15-20(26)14-25-7-5-24(6-8-25)13-19-3-4-22-23(12-19)29-16-28-22/h3-4,9-12,20,26H,5-8,13-16H2,1-2H3/p+2/t20-/m0/s1.

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

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol has a molecular weight of 400.52 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 6988938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).