ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium

C30H66NO3Si+ — CID 172724768

IUPACethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CC)CCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C30H66NO3Si/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31(6,8-2)29-27-30-35(32-9-3,33-10-4)34-11-5/h7-30H2,1-6H3/q+1
InChIKeyWWNRRJVZKLKCBD-UHFFFAOYSA-N
MW516.95 g/mol
LogP9.15
Rot. Bonds28

About ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium

ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium (PubChem CID 172724768) has the molecular formula C30H66NO3Si+ and a molecular weight of 516.95 g/mol. Its IUPAC name is ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium.

Molecular Properties

Compound Nameethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium
PubChem CID172724768
Molecular FormulaC30H66NO3Si+
Molecular Weight516.95 g/mol
Exact Mass516.48
IUPAC Nameethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CC)CCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C30H66NO3Si/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31(6,8-2)29-27-30-35(32-9-3,33-10-4)34-11-5/h7-30H2,1-6H3/q+1
InChIKeyWWNRRJVZKLKCBD-UHFFFAOYSA-N
XLogP9.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.95
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium?
The IUPAC name of ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium (CID 172724768) is ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium.
What is the SMILES notation for ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium?
The canonical SMILES for ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CC)CCC[Si](OCC)(OCC)OCC.
What is the InChIKey of ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium?
The InChIKey is WWNRRJVZKLKCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H66NO3Si/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31(6,8-2)29-27-30-35(32-9-3,33-10-4)34-11-5/h7-30H2,1-6H3/q+1.
What are the key properties of ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium?
ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium has a molecular weight of 516.95 g/mol, XLogP of 9.15, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-octadecyl-(3-triethoxysilylpropyl)azanium is sourced from PubChem (CID 172724768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).