4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid

C32H40FN4O5S+ — CID 22562819

About 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid

4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid (PubChem CID 22562819) has the molecular formula C32H40FN4O5S+ and a molecular weight of 611.76 g/mol. Its IUPAC name is 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid
• PubChem CID: 22562819
• Molecular Formula: C32H40FN4O5S+
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.27
• IUPAC Name: 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid
• SMILES: CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CC[N+](C(=O)O)(c2cccc(F)c2)CC1
• InChI: InChI=1S/C32H39FN4O5S/c1-32(2)29(39)36(25-12-13-27-23(20-25)22-42-28(27)38)30(43)35(32)15-8-6-4-3-5-7-14-34-16-18-37(19-17-34,31(40)41)26-11-9-10-24(33)21-26/h9-13,20-21H,3-8,14-19,22H2,1-2H3/p+1
• InChIKey: UNRFEGGBIIZIBC-UHFFFAOYSA-O
• XLogP: 5.55
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid?

The IUPAC name of 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid (CID 22562819) is 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid.

What is the SMILES notation for 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid?

The canonical SMILES for 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid is CC1(C)C(=O)N(c2ccc3c(c2)COC3=O)C(=S)N1CCCCCCCCN1CC[N+](C(=O)O)(c2cccc(F)c2)CC1.

What is the InChIKey of 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid?

The InChIKey is UNRFEGGBIIZIBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39FN4O5S/c1-32(2)29(39)36(25-12-13-27-23(20-25)22-42-28(27)38)30(43)35(32)15-8-6-4-3-5-7-14-34-16-18-37(19-17-34,31(40)41)26-11-9-10-24(33)21-26/h9-13,20-21H,3-8,14-19,22H2,1-2H3/p+1.

What are the key properties of 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid?

4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid has a molecular weight of 611.76 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]-1-(3-fluorophenyl)piperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 22562819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).