ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide

C20H26Br3NO5S — CID 44661690

About ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide

ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide (PubChem CID 44661690) has the molecular formula C20H26Br3NO5S and a molecular weight of 632.21 g/mol. Its IUPAC name is ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide.

Molecular Properties

• Compound Name: ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide
• PubChem CID: 44661690
• Molecular Formula: C20H26Br3NO5S
• Molecular Weight: 632.21 g/mol
• Exact Mass: 628.91
• IUPAC Name: ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide
• SMILES: CCOC(=O)C1(CCC(C)C)CC(C)(C(=O)CS[n+]2cc(Br)cc(Br)c2)OC1=O.[Br-]
• InChI: InChI=1S/C20H26Br2NO5S.BrH/c1-5-27-17(25)20(7-6-13(2)3)12-19(4,28-18(20)26)16(24)11-29-23-9-14(21)8-15(22)10-23;/h8-10,13H,5-7,11-12H2,1-4H3;1H/q+1;/p-1
• InChIKey: KNWWVFJFGYMUOB-UHFFFAOYSA-M
• XLogP: 1.26
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.21
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide?

The IUPAC name of ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide (CID 44661690) is ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide.

What is the SMILES notation for ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide?

The canonical SMILES for ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide is CCOC(=O)C1(CCC(C)C)CC(C)(C(=O)CS[n+]2cc(Br)cc(Br)c2)OC1=O.[Br-].

What is the InChIKey of ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide?

The InChIKey is KNWWVFJFGYMUOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26Br2NO5S.BrH/c1-5-27-17(25)20(7-6-13(2)3)12-19(4,28-18(20)26)16(24)11-29-23-9-14(21)8-15(22)10-23;/h8-10,13H,5-7,11-12H2,1-4H3;1H/q+1;/p-1.

What are the key properties of ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide?

ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide has a molecular weight of 632.21 g/mol, XLogP of 1.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide is sourced from PubChem (CID 44661690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).