(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

C19H34N2O3+2 — CID 7386862

About (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 7386862) has the molecular formula C19H34N2O3+2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
• PubChem CID: 7386862
• Molecular Formula: C19H34N2O3+2
• Molecular Weight: 338.49 g/mol
• Exact Mass: 338.26
• IUPAC Name: (2S)-1-[4-(2-hydroxyethyl)piperazine-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+](CCO)CC2)c1
• InChI: InChI=1S/C19H32N2O3/c1-15(2)18-5-4-16(3)12-19(18)24-14-17(23)13-21-8-6-20(7-9-21)10-11-22/h4-5,12,15,17,22-23H,6-11,13-14H2,1-3H3/p+2/t17-/m0/s1
• InChIKey: RLONBLFZKXQFFX-KRWDZBQOSA-P
• XLogP: -1.37
• TPSA: 58.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.49
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (CID 7386862) is (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.

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

The canonical SMILES for (2S)-1-[4-(2-hydroxyethyl)piperazine-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+](CCO)CC2)c1.

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

The InChIKey is RLONBLFZKXQFFX-KRWDZBQOSA-P. The full InChI is InChI=1S/C19H32N2O3/c1-15(2)18-5-4-16(3)12-19(18)24-14-17(23)13-21-8-6-20(7-9-21)10-11-22/h4-5,12,15,17,22-23H,6-11,13-14H2,1-3H3/p+2/t17-/m0/s1.

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

(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 338.49 g/mol, XLogP of -1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 7386862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).