disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate

C22H32N2Na2O10S2 — CID 163684122

About disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate

disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate (PubChem CID 163684122) has the molecular formula C22H32N2Na2O10S2 and a molecular weight of 594.62 g/mol. Its IUPAC name is disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate.

Molecular Properties

• Compound Name: disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate
• PubChem CID: 163684122
• Molecular Formula: C22H32N2Na2O10S2
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.13
• IUPAC Name: disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate
• SMILES: CCC(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CCC(C)C(=O)O.Nc1ccc(S(=O)(=O)[O-])cc1.O.[Na+].[Na+]
• InChI: InChI=1S/C11H15NO4S.C6H7NO3S.C5H10O2.2Na.H2O/c1-3-8(2)11(13)12-9-4-6-10(7-5-9)17(14,15)16;7-5-1-3-6(4-2-5)11(8,9)10;1-3-4(2)5(6)7;;;/h4-8H,3H2,1-2H3,(H,12,13)(H,14,15,16);1-4H,7H2,(H,8,9,10);4H,3H2,1-2H3,(H,6,7);;;1H2/q;;;2*+1;/p-2
• InChIKey: JQZWTIPMOANEKA-UHFFFAOYSA-L
• XLogP: -3.95
• TPSA: 238.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate?

The IUPAC name of disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate (CID 163684122) is disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate.

What is the SMILES notation for disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate?

The canonical SMILES for disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate is CCC(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CCC(C)C(=O)O.Nc1ccc(S(=O)(=O)[O-])cc1.O.[Na+].[Na+].

What is the InChIKey of disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate?

The InChIKey is JQZWTIPMOANEKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H15NO4S.C6H7NO3S.C5H10O2.2Na.H2O/c1-3-8(2)11(13)12-9-4-6-10(7-5-9)17(14,15)16;7-5-1-3-6(4-2-5)11(8,9)10;1-3-4(2)5(6)7;;;/h4-8H,3H2,1-2H3,(H,12,13)(H,14,15,16);1-4H,7H2,(H,8,9,10);4H,3H2,1-2H3,(H,6,7);;;1H2/q;;;2*+1;/p-2.

What are the key properties of disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate?

disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate has a molecular weight of 594.62 g/mol, XLogP of -3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate is sourced from PubChem (CID 163684122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).