3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate

C36H70N2O11SSi2 — CID 161236948

About 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 161236948) has the molecular formula C36H70N2O11SSi2 and a molecular weight of 795.20 g/mol. Its IUPAC name is 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate
• PubChem CID: 161236948
• Molecular Formula: C36H70N2O11SSi2
• Molecular Weight: 795.20 g/mol
• Exact Mass: 794.42
• IUPAC Name: 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate
• SMILES: C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)NCC1(C)CC(CC(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-])CC(C)(C)C1
• InChI: InChI=1S/C36H70N2O11SSi2/c1-30(2)33(40)47-21-20-45-17-13-23-51(8,9)49-52(10,11)24-14-18-48-34(41)37-29-36(5)27-31(26-35(3,4)28-36)25-32(39)46-19-16-38(6,7)15-12-22-50(42,43)44/h31H,1,12-29H2,2-11H3,(H-,37,41,42,43,44)
• InChIKey: WCFMCQFHUIKYEX-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 166.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.20
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate (CID 161236948) is 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate is C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)NCC1(C)CC(CC(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-])CC(C)(C)C1.

What is the InChIKey of 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate?

The InChIKey is WCFMCQFHUIKYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O11SSi2/c1-30(2)33(40)47-21-20-45-17-13-23-51(8,9)49-52(10,11)24-14-18-48-34(41)37-29-36(5)27-31(26-35(3,4)28-36)25-32(39)46-19-16-38(6,7)15-12-22-50(42,43)44/h31H,1,12-29H2,2-11H3,(H-,37,41,42,43,44).

What are the key properties of 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate?

3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 795.20 g/mol, XLogP of 5.83, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 161236948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).