1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone

C21H36N2O5+2 — CID 7414829

About 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone

1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone (PubChem CID 7414829) has the molecular formula C21H36N2O5+2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone
• PubChem CID: 7414829
• Molecular Formula: C21H36N2O5+2
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.26
• IUPAC Name: 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone
• SMILES: CC(=O)c1ccc(OC[C@@H](O)C[NH+]2CC[NH+](C[C@H](O)COC(C)C)CC2)cc1
• InChI: InChI=1S/C21H34N2O5/c1-16(2)27-14-19(25)12-22-8-10-23(11-9-22)13-20(26)15-28-21-6-4-18(5-7-21)17(3)24/h4-7,16,19-20,25-26H,8-15H2,1-3H3/p+2/t19-,20-/m0/s1
• InChIKey: ROIUXTZPUPEDFK-PMACEKPBSA-P
• XLogP: -1.80
• TPSA: 84.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone?

The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone (CID 7414829) is 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone.

What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone?

The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@@H](O)C[NH+]2CC[NH+](C[C@H](O)COC(C)C)CC2)cc1.

What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone?

The InChIKey is ROIUXTZPUPEDFK-PMACEKPBSA-P. The full InChI is InChI=1S/C21H34N2O5/c1-16(2)27-14-19(25)12-22-8-10-23(11-9-22)13-20(26)15-28-21-6-4-18(5-7-21)17(3)24/h4-7,16,19-20,25-26H,8-15H2,1-3H3/p+2/t19-,20-/m0/s1.

What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone?

1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone has a molecular weight of 396.53 g/mol, XLogP of -1.80, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 7414829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).