3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane

C30H72N3O10S2+ — CID 158150082

About 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane

3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane (PubChem CID 158150082) has the molecular formula C30H72N3O10S2+ and a molecular weight of 699.05 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane.

Molecular Properties

• Compound Name: 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane
• PubChem CID: 158150082
• Molecular Formula: C30H72N3O10S2+
• Molecular Weight: 699.05 g/mol
• Exact Mass: 698.47
• IUPAC Name: 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane
• SMILES: C.C.C.C.CCC(C)(C)C(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O.CCC(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C14H30N2O5S.C12H25NO5S.4CH4/c1-6-14(2,3)13(18)15-8-7-9-16(4,5)10-12(17)11-22(19,20)21;1-5-11(2)12(14)18-9-8-13(3,4)7-6-10-19(15,16)17;;;;/h12,17H,6-11H2,1-5H3,(H-,15,18,19,20,21);11H,5-10H2,1-4H3;4*1H4/p+1
• InChIKey: VMSDPDSGYLBKOM-UHFFFAOYSA-O
• XLogP: 3.39
• TPSA: 187.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.05
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane?

The IUPAC name of 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane (CID 158150082) is 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane.

What is the SMILES notation for 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane?

The canonical SMILES for 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane is C.C.C.C.CCC(C)(C)C(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O.CCC(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].

What is the InChIKey of 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane?

The InChIKey is VMSDPDSGYLBKOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H30N2O5S.C12H25NO5S.4CH4/c1-6-14(2,3)13(18)15-8-7-9-16(4,5)10-12(17)11-22(19,20)21;1-5-11(2)12(14)18-9-8-13(3,4)7-6-10-19(15,16)17;;;;/h12,17H,6-11H2,1-5H3,(H-,15,18,19,20,21);11H,5-10H2,1-4H3;4*1H4/p+1.

What are the key properties of 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane?

3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane has a molecular weight of 699.05 g/mol, XLogP of 3.39, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane is sourced from PubChem (CID 158150082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).