4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid

C28H46N2O6S — CID 163907929

About 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid

4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid (PubChem CID 163907929) has the molecular formula C28H46N2O6S and a molecular weight of 538.75 g/mol. Its IUPAC name is 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid
• PubChem CID: 163907929
• Molecular Formula: C28H46N2O6S
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.31
• IUPAC Name: 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid
• SMILES: CC(CC(C)(C)C(C)CC(C(=O)NCO)C(C)(C)CC(C)N1CCCC1=O)c1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C28H46N2O6S/c1-19(22-10-12-23(13-11-22)37(34,35)36)16-27(4,5)20(2)15-24(26(33)29-18-31)28(6,7)17-21(3)30-14-8-9-25(30)32/h10-13,19-21,24,31H,8-9,14-18H2,1-7H3,(H,29,33)(H,34,35,36)
• InChIKey: QPPMJDIQVMJQKC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid?

The IUPAC name of 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid (CID 163907929) is 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid?

The canonical SMILES for 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid is CC(CC(C)(C)C(C)CC(C(=O)NCO)C(C)(C)CC(C)N1CCCC1=O)c1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid?

The InChIKey is QPPMJDIQVMJQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O6S/c1-19(22-10-12-23(13-11-22)37(34,35)36)16-27(4,5)20(2)15-24(26(33)29-18-31)28(6,7)17-21(3)30-14-8-9-25(30)32/h10-13,19-21,24,31H,8-9,14-18H2,1-7H3,(H,29,33)(H,34,35,36).

What are the key properties of 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid?

4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid has a molecular weight of 538.75 g/mol, XLogP of 4.59, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(hydroxymethylcarbamoyl)-4,4,5,8,8-pentamethyl-10-(2-oxopyrrolidin-1-yl)undecan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 163907929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).