2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium

C27H37NO5S — CID 27168

About 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium

2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium (PubChem CID 27168) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium.

Molecular Properties

• Compound Name: 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium
• PubChem CID: 27168
• Molecular Formula: C27H37NO5S
• Molecular Weight: 487.66 g/mol
• Exact Mass: 487.24
• IUPAC Name: 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium
• SMILES: O=C([O-])C(=O)O.c1ccc2c(CC(CSCCC3CCCC[NH2+]3)CC3CCCO3)cccc2c1
• InChI: InChI=1S/C25H35NOS.C2H2O4/c1-2-12-25-21(7-1)8-5-9-22(25)17-20(18-24-11-6-15-27-24)19-28-16-13-23-10-3-4-14-26-23;3-1(4)2(5)6/h1-2,5,7-9,12,20,23-24,26H,3-4,6,10-11,13-19H2;(H,3,4)(H,5,6)
• InChIKey: PCMQZBHZZIADHZ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 103.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.66
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium?

The IUPAC name of 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium (CID 27168) is 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium.

What is the SMILES notation for 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium?

The canonical SMILES for 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium is O=C([O-])C(=O)O.c1ccc2c(CC(CSCCC3CCCC[NH2+]3)CC3CCCO3)cccc2c1.

What is the InChIKey of 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium?

The InChIKey is PCMQZBHZZIADHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NOS.C2H2O4/c1-2-12-25-21(7-1)8-5-9-22(25)17-20(18-24-11-6-15-27-24)19-28-16-13-23-10-3-4-14-26-23;3-1(4)2(5)6/h1-2,5,7-9,12,20,23-24,26H,3-4,6,10-11,13-19H2;(H,3,4)(H,5,6).

What are the key properties of 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium?

2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium has a molecular weight of 487.66 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-oxoacetate;2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidin-1-ium is sourced from PubChem (CID 27168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).