dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide

C30H42BrNOSi — CID 19839242

IUPACdimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide
SMILESCCCCCCCC[N+](C)(C)C(C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H42NOSi.BrH/c1-5-6-7-8-9-19-26-31(3,4)27(2)32-33(28-20-13-10-14-21-28,29-22-15-11-16-23-29)30-24-17-12-18-25-30;/h10-18,20-25,27H,5-9,19,26H2,1-4H3;1H/q+1;/p-1
InChIKeyZLIZCMAEJKVROT-UHFFFAOYSA-M
MW540.66 g/mol
LogP2.46
Rot. Bonds13

About dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide

dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide (PubChem CID 19839242) has the molecular formula C30H42BrNOSi and a molecular weight of 540.66 g/mol. Its IUPAC name is dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide.

Molecular Properties

Compound Namedimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide
PubChem CID19839242
Molecular FormulaC30H42BrNOSi
Molecular Weight540.66 g/mol
Exact Mass539.22
IUPAC Namedimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide
SMILESCCCCCCCC[N+](C)(C)C(C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H42NOSi.BrH/c1-5-6-7-8-9-19-26-31(3,4)27(2)32-33(28-20-13-10-14-21-28,29-22-15-11-16-23-29)30-24-17-12-18-25-30;/h10-18,20-25,27H,5-9,19,26H2,1-4H3;1H/q+1;/p-1
InChIKeyZLIZCMAEJKVROT-UHFFFAOYSA-M
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide?
The IUPAC name of dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide (CID 19839242) is dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide.
What is the SMILES notation for dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide?
The canonical SMILES for dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide is CCCCCCCC[N+](C)(C)C(C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide?
The InChIKey is ZLIZCMAEJKVROT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H42NOSi.BrH/c1-5-6-7-8-9-19-26-31(3,4)27(2)32-33(28-20-13-10-14-21-28,29-22-15-11-16-23-29)30-24-17-12-18-25-30;/h10-18,20-25,27H,5-9,19,26H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide?
dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide has a molecular weight of 540.66 g/mol, XLogP of 2.46, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide is sourced from PubChem (CID 19839242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).