dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride

C22H47ClN2O7Si2 — CID 22443845

About dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride (PubChem CID 22443845) has the molecular formula C22H47ClN2O7Si2 and a molecular weight of 543.25 g/mol. Its IUPAC name is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride.

Molecular Properties

• Compound Name: dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride
• PubChem CID: 22443845
• Molecular Formula: C22H47ClN2O7Si2
• Molecular Weight: 543.25 g/mol
• Exact Mass: 542.26
• IUPAC Name: dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride
• SMILES: C=C(C)C(=O)OCC[N+](C)(C)CCC[Si](OC)(OC)OC.CCO[Si](C)(C)CCCN=C=O.[Cl-]
• InChI: InChI=1S/C14H30NO5Si.C8H17NO2Si.ClH/c1-13(2)14(16)20-11-10-15(3,4)9-8-12-21(17-5,18-6)19-7;1-4-11-12(2,3)7-5-6-9-8-10;/h1,8-12H2,2-7H3;4-7H2,1-3H3;1H/q+1;;/p-1
• InChIKey: SZCCNUCLNCOYAJ-UHFFFAOYSA-M
• XLogP: 0.41
• TPSA: 92.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.25
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride?

The IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride (CID 22443845) is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride.

What is the SMILES notation for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride?

The canonical SMILES for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride is C=C(C)C(=O)OCC[N+](C)(C)CCC[Si](OC)(OC)OC.CCO[Si](C)(C)CCCN=C=O.[Cl-].

What is the InChIKey of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride?

The InChIKey is SZCCNUCLNCOYAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30NO5Si.C8H17NO2Si.ClH/c1-13(2)14(16)20-11-10-15(3,4)9-8-12-21(17-5,18-6)19-7;1-4-11-12(2,3)7-5-6-9-8-10;/h1,8-12H2,2-7H3;4-7H2,1-3H3;1H/q+1;;/p-1.

What are the key properties of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride?

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride has a molecular weight of 543.25 g/mol, XLogP of 0.41, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-trimethoxysilylpropyl)azanium;ethoxy-(3-isocyanatopropyl)-dimethylsilane;chloride is sourced from PubChem (CID 22443845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).