trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)

C91H165N4Na3O20S3 — CID 158707566

About trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)

trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) (PubChem CID 158707566) has the molecular formula C91H165N4Na3O20S3 and a molecular weight of 1800.50 g/mol. Its IUPAC name is trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate).

Molecular Properties

• Compound Name: trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
• PubChem CID: 158707566
• Molecular Formula: C91H165N4Na3O20S3
• Molecular Weight: 1800.50 g/mol
• Exact Mass: 1799.09
• IUPAC Name: trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
• SMILES: CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NCCO.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.[Na+].[Na+].[Na+]
• InChI: InChI=1S/3C10H14.3C9H19NO4S.3C9H18O2.C7H15NO2.3Na/c3*1-3-9(2)10-7-5-4-6-8-10;3*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;3*1-4-6-7-11-9(10)8(3)5-2;1-3-6(2)7(10)8-4-5-9;;;/h3*4-9H,3H2,1-2H3;3*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);3*8H,4-7H2,1-3H3;6,9H,3-5H2,1-2H3,(H,8,10);;;/q;;;;;;;;;;3*+1/p-3
• InChIKey: IIHQKWMAPXCDHT-UHFFFAOYSA-K
• XLogP: 9.30
• TPSA: 387.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.50
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)?

The IUPAC name of trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) (CID 158707566) is trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate).

What is the SMILES notation for trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)?

The canonical SMILES for trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) is CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NCCO.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)?

The InChIKey is IIHQKWMAPXCDHT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H14.3C9H19NO4S.3C9H18O2.C7H15NO2.3Na/c3*1-3-9(2)10-7-5-4-6-8-10;3*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;3*1-4-6-7-11-9(10)8(3)5-2;1-3-6(2)7(10)8-4-5-9;;;/h3*4-9H,3H2,1-2H3;3*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);3*8H,4-7H2,1-3H3;6,9H,3-5H2,1-2H3,(H,8,10);;;/q;;;;;;;;;;3*+1/p-3.

What are the key properties of trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)?

trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) has a molecular weight of 1800.50 g/mol, XLogP of 9.30, 40 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) is sourced from PubChem (CID 158707566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).