4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate

C23H44N2O10S2 — CID 160964800

About 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate

4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate (PubChem CID 160964800) has the molecular formula C23H44N2O10S2 and a molecular weight of 572.74 g/mol. Its IUPAC name is 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
• PubChem CID: 160964800
• Molecular Formula: C23H44N2O10S2
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.24
• IUPAC Name: 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
• SMILES: C=C(C)C(=O)OCC[N+](C)(C)CCCCS(=O)(=O)[O-].C=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C12H23NO5S.C11H21NO5S/c1-11(2)12(14)18-9-8-13(3,4)7-5-6-10-19(15,16)17;1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-10H2,2-4H3;1,5-9H2,2-4H3
• InChIKey: SXMAWLPDNOMKCT-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 167.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate?

The IUPAC name of 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate (CID 160964800) is 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate.

What is the SMILES notation for 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate?

The canonical SMILES for 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate is C=C(C)C(=O)OCC[N+](C)(C)CCCCS(=O)(=O)[O-].C=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].

What is the InChIKey of 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate?

The InChIKey is SXMAWLPDNOMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S.C11H21NO5S/c1-11(2)12(14)18-9-8-13(3,4)7-5-6-10-19(15,16)17;1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-10H2,2-4H3;1,5-9H2,2-4H3.

What are the key properties of 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate?

4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 572.74 g/mol, XLogP of 0.62, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 160964800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).