3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate

C25H56N2O8SSi — CID 177092003

About 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate

3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate (PubChem CID 177092003) has the molecular formula C25H56N2O8SSi and a molecular weight of 572.88 g/mol. Its IUPAC name is 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate
• PubChem CID: 177092003
• Molecular Formula: C25H56N2O8SSi
• Molecular Weight: 572.88 g/mol
• Exact Mass: 572.35
• IUPAC Name: 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate
• SMILES: CCCCCCC[N+](C)(CCCCCCC)CCC[Si](O)(O)OCC(CO)(CO)NCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C25H56N2O8SSi/c1-4-6-8-10-12-17-27(3,18-13-11-9-7-5-2)19-15-21-37(33,34)35-24-25(22-28,23-29)26-16-14-20-36(30,31)32/h26,28-29,33-34H,4-24H2,1-3H3
• InChIKey: NTKAFMGOIXKJFE-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 159.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate?

The IUPAC name of 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate (CID 177092003) is 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate.

What is the SMILES notation for 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate?

The canonical SMILES for 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate is CCCCCCC[N+](C)(CCCCCCC)CCC[Si](O)(O)OCC(CO)(CO)NCCCS(=O)(=O)[O-].

What is the InChIKey of 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate?

The InChIKey is NTKAFMGOIXKJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H56N2O8SSi/c1-4-6-8-10-12-17-27(3,18-13-11-9-7-5-2)19-15-21-37(33,34)35-24-25(22-28,23-29)26-16-14-20-36(30,31)32/h26,28-29,33-34H,4-24H2,1-3H3.

What are the key properties of 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate?

3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate has a molecular weight of 572.88 g/mol, XLogP of 1.95, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate is sourced from PubChem (CID 177092003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).