2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate

C25H50N2O6S — CID 177185433

About 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate

2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 177185433) has the molecular formula C25H50N2O6S and a molecular weight of 506.75 g/mol. Its IUPAC name is 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
• PubChem CID: 177185433
• Molecular Formula: C25H50N2O6S
• Molecular Weight: 506.75 g/mol
• Exact Mass: 506.34
• IUPAC Name: 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
• SMILES: CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
• InChI: InChI=1S/C25H50N2O6S/c1-4-5-6-13-16-23(28)17-14-11-9-7-8-10-12-15-18-25(30)26-19-20-27(2,3)21-24(29)22-34(31,32)33/h11,14,23-24,28-29H,4-10,12-13,15-22H2,1-3H3,(H-,26,30,31,32,33)/b14-11-/t23-,24?/m1/s1
• InChIKey: COTOHKFXYWGHBJ-CIWZVUHSSA-N
• XLogP: 3.09
• TPSA: 126.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.75
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?

The IUPAC name of 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate (CID 177185433) is 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate.

What is the SMILES notation for 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?

The canonical SMILES for 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].

What is the InChIKey of 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?

The InChIKey is COTOHKFXYWGHBJ-CIWZVUHSSA-N. The full InChI is InChI=1S/C25H50N2O6S/c1-4-5-6-13-16-23(28)17-14-11-9-7-8-10-12-15-18-25(30)26-19-20-27(2,3)21-24(29)22-34(31,32)33/h11,14,23-24,28-29H,4-10,12-13,15-22H2,1-3H3,(H-,26,30,31,32,33)/b14-11-/t23-,24?/m1/s1.

What are the key properties of 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?

2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 506.75 g/mol, XLogP of 3.09, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 177185433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).