methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium

C32H65NO9S2 — CID 14498258

About methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium

methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium (PubChem CID 14498258) has the molecular formula C32H65NO9S2 and a molecular weight of 672.00 g/mol. Its IUPAC name is methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium.

Molecular Properties

• Compound Name: methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium
• PubChem CID: 14498258
• Molecular Formula: C32H65NO9S2
• Molecular Weight: 672.00 g/mol
• Exact Mass: 671.41
• IUPAC Name: methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCC[N+](C)(C)C)OC(=O)CC(C)=O.CS(=O)(=O)[O-]
• InChI: InChI=1S/C31H62NO6S.CH4O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-27-30(38-31(34)26-29(2)33)28-39(35,36)25-22-23-32(3,4)5;1-5(2,3)4/h30H,6-28H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: YLPKTEVNZVUFPC-UHFFFAOYSA-M
• XLogP: 5.83
• TPSA: 143.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.00
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium?

The IUPAC name of methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium (CID 14498258) is methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium.

What is the SMILES notation for methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium?

The canonical SMILES for methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium is CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCC[N+](C)(C)C)OC(=O)CC(C)=O.CS(=O)(=O)[O-].

What is the InChIKey of methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium?

The InChIKey is YLPKTEVNZVUFPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H62NO6S.CH4O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-27-30(38-31(34)26-29(2)33)28-39(35,36)25-22-23-32(3,4)5;1-5(2,3)4/h30H,6-28H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium?

methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium has a molecular weight of 672.00 g/mol, XLogP of 5.83, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium is sourced from PubChem (CID 14498258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).