3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate

C44H95N4O18S3Si- — CID 167409384

About 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate

3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate (PubChem CID 167409384) has the molecular formula C44H95N4O18S3Si- and a molecular weight of 1092.54 g/mol. Its IUPAC name is 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate
• PubChem CID: 167409384
• Molecular Formula: C44H95N4O18S3Si-
• Molecular Weight: 1092.54 g/mol
• Exact Mass: 1091.56
• IUPAC Name: 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate
• SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCCN(CCO)CC(O)CS(=O)(=O)[O-])(OCCN(CCO)CC(O)CS(=O)(=O)[O-])OCCN(CCO)CC(O)CS(=O)(=O)O
• InChI: InChI=1S/C44H96N4O18S3Si/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-48(2,3)28-20-35-70(64-32-24-45(21-29-49)36-42(52)39-67(55,56)57,65-33-25-46(22-30-50)37-43(53)40-68(58,59)60)66-34-26-47(23-31-51)38-44(54)41-69(61,62)63/h42-44,49-54H,4-41H2,1-3H3,(H2-,55,56,57,58,59,60,61,62,63)/p-1
• InChIKey: FCOKMSNYNYNOQY-UHFFFAOYSA-M
• XLogP: 0.65
• TPSA: 327.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.54
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate?

The IUPAC name of 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate (CID 167409384) is 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate.

What is the SMILES notation for 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate?

The canonical SMILES for 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCCN(CCO)CC(O)CS(=O)(=O)[O-])(OCCN(CCO)CC(O)CS(=O)(=O)[O-])OCCN(CCO)CC(O)CS(=O)(=O)O.

What is the InChIKey of 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate?

The InChIKey is FCOKMSNYNYNOQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H96N4O18S3Si/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-48(2,3)28-20-35-70(64-32-24-45(21-29-49)36-42(52)39-67(55,56)57,65-33-25-46(22-30-50)37-43(53)40-68(58,59)60)66-34-26-47(23-31-51)38-44(54)41-69(61,62)63/h42-44,49-54H,4-41H2,1-3H3,(H2-,55,56,57,58,59,60,61,62,63)/p-1.

What are the key properties of 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate?

3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate has a molecular weight of 1092.54 g/mol, XLogP of 0.65, 51 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[dimethyl(octadecyl)azaniumyl]propyl-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfonatopropyl)amino]ethoxy]-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethoxy]silyl]oxyethyl-(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 167409384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).