2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium

C36H71N2O11SSi2+ — CID 161236949

About 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium

2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 161236949) has the molecular formula C36H71N2O11SSi2+ and a molecular weight of 796.21 g/mol. Its IUPAC name is 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium
• PubChem CID: 161236949
• Molecular Formula: C36H71N2O11SSi2+
• Molecular Weight: 796.21 g/mol
• Exact Mass: 795.43
• IUPAC Name: 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium
• 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)/p+1
• InChIKey: WCFMCQFHUIKYEX-UHFFFAOYSA-O
• XLogP: 6.18
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.21
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium?

The IUPAC name of 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium (CID 161236949) is 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium.

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

The canonical SMILES for 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium 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 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium?

The InChIKey is WCFMCQFHUIKYEX-UHFFFAOYSA-O. 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)/p+1.

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

2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 796.21 g/mol, XLogP of 6.18, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 161236949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).