[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium

C21H29N2O2S+ — CID 9055194

About [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium

[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055194) has the molecular formula C21H29N2O2S+ and a molecular weight of 373.54 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

• Compound Name: [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
• PubChem CID: 9055194
• Molecular Formula: C21H29N2O2S+
• Molecular Weight: 373.54 g/mol
• Exact Mass: 373.19
• IUPAC Name: [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
• SMILES: Cc1cc(C)c(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)c(C)c1
• InChI: InChI=1S/C21H28N2O2S/c1-15-10-16(2)21(17(3)11-15)22-20(24)14-23(12-18-6-4-8-25-18)13-19-7-5-9-26-19/h5,7,9-11,18H,4,6,8,12-14H2,1-3H3,(H,22,24)/p+1/t18-/m1/s1
• InChIKey: PAGABEWRNUBVCG-GOSISDBHSA-O
• XLogP: 2.88
• TPSA: 42.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium?

The IUPAC name of [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium (CID 9055194) is [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium.

What is the SMILES notation for [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium?

The canonical SMILES for [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium is Cc1cc(C)c(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)c(C)c1.

What is the InChIKey of [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium?

The InChIKey is PAGABEWRNUBVCG-GOSISDBHSA-O. The full InChI is InChI=1S/C21H28N2O2S/c1-15-10-16(2)21(17(3)11-15)22-20(24)14-23(12-18-6-4-8-25-18)13-19-7-5-9-26-19/h5,7,9-11,18H,4,6,8,12-14H2,1-3H3,(H,22,24)/p+1/t18-/m1/s1.

What are the key properties of [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium?

[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 373.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).