(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

C24H36N2O2+2 — CID 6962968

About (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 6962968) has the molecular formula C24H36N2O2+2 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
• PubChem CID: 6962968
• Molecular Formula: C24H36N2O2+2
• Molecular Weight: 384.56 g/mol
• Exact Mass: 384.28
• IUPAC Name: (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
• SMILES: Cc1ccc(C(C)C)c(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)c1
• InChI: InChI=1S/C24H34N2O2/c1-19(2)23-10-9-20(3)15-24(23)28-18-22(27)17-26-13-11-25(12-14-26)16-21-7-5-4-6-8-21/h4-10,15,19,22,27H,11-14,16-18H2,1-3H3/p+2/t22-/m0/s1
• InChIKey: VWDGESCGHQWYKL-QFIPXVFZSA-P
• XLogP: 0.84
• TPSA: 38.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.56
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (CID 6962968) is (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is Cc1ccc(C(C)C)c(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)c1.

What is the InChIKey of (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?

The InChIKey is VWDGESCGHQWYKL-QFIPXVFZSA-P. The full InChI is InChI=1S/C24H34N2O2/c1-19(2)23-10-9-20(3)15-24(23)28-18-22(27)17-26-13-11-25(12-14-26)16-21-7-5-4-6-8-21/h4-10,15,19,22,27H,11-14,16-18H2,1-3H3/p+2/t22-/m0/s1.

What are the key properties of (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?

(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 384.56 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 6962968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).