[(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane

C22H35NOSi — CID 101066585

IUPAC[(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H]2CCCCN2C/C1=C\c1ccccc1
InChIInChI=1S/C22H35NOSi/c1-4-25(5-2,6-3)24-22-17-21-14-10-11-15-23(21)18-20(22)16-19-12-8-7-9-13-19/h7-9,12-13,16,21-22H,4-6,10-11,14-15,17-18H2,1-3H3/b20-16+/t21-,22-/m0/s1
InChIKeyQJFIDYJOGKVJQA-WPANIXQDSA-N
MW357.61 g/mol
LogP5.72
Rot. Bonds6

About [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane

[(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane (PubChem CID 101066585) has the molecular formula C22H35NOSi and a molecular weight of 357.61 g/mol. Its IUPAC name is [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
PubChem CID101066585
Molecular FormulaC22H35NOSi
Molecular Weight357.61 g/mol
Exact Mass357.25
IUPAC Name[(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H]2CCCCN2C/C1=C\c1ccccc1
InChIInChI=1S/C22H35NOSi/c1-4-25(5-2,6-3)24-22-17-21-14-10-11-15-23(21)18-20(22)16-19-12-8-7-9-13-19/h7-9,12-13,16,21-22H,4-6,10-11,14-15,17-18H2,1-3H3/b20-16+/t21-,22-/m0/s1
InChIKeyQJFIDYJOGKVJQA-WPANIXQDSA-N
XLogP5.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?
The IUPAC name of [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane (CID 101066585) is [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane.
What is the SMILES notation for [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?
The canonical SMILES for [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1C[C@@H]2CCCCN2C/C1=C\c1ccccc1.
What is the InChIKey of [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?
The InChIKey is QJFIDYJOGKVJQA-WPANIXQDSA-N. The full InChI is InChI=1S/C22H35NOSi/c1-4-25(5-2,6-3)24-22-17-21-14-10-11-15-23(21)18-20(22)16-19-12-8-7-9-13-19/h7-9,12-13,16,21-22H,4-6,10-11,14-15,17-18H2,1-3H3/b20-16+/t21-,22-/m0/s1.
What are the key properties of [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?
[(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane has a molecular weight of 357.61 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3E,9aS)-3-benzylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane is sourced from PubChem (CID 101066585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).