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

C22H40N2O9S — CID 160767943

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

3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate (PubChem CID 160767943) has the molecular formula C22H40N2O9S and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate.

Molecular Properties

• Compound Name: 3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
• PubChem CID: 160767943
• Molecular Formula: C22H40N2O9S
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.25
• IUPAC Name: 3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
• SMILES: C=C(C)C(=O)OCC[N+](C)(C)CCC(=O)[O-].C=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C11H21NO5S.C11H19NO4/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;1-9(2)11(15)16-8-7-12(3,4)6-5-10(13)14/h1,5-9H2,2-4H3;1,5-8H2,2-4H3
• InChIKey: RYXVDCRBDOEKIQ-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 149.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate?

The IUPAC name of 3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate (CID 160767943) is 3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate.

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

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

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

The InChIKey is RYXVDCRBDOEKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S.C11H19NO4/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;1-9(2)11(15)16-8-7-12(3,4)6-5-10(13)14/h1,5-9H2,2-4H3;1,5-8H2,2-4H3.

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

3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate has a molecular weight of 508.63 g/mol, XLogP of -0.56, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate is sourced from PubChem (CID 160767943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).