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

C22H43NOSi — CID 135000102

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

[(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane (PubChem CID 135000102) has the molecular formula C22H43NOSi and a molecular weight of 365.68 g/mol. Its IUPAC name is [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
• PubChem CID: 135000102
• Molecular Formula: C22H43NOSi
• Molecular Weight: 365.68 g/mol
• Exact Mass: 365.31
• IUPAC Name: [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
• SMILES: CCCCCC/C=C1\CN2CCCC[C@H]2C[C@@H]1O[Si](CC)(CC)CC
• InChI: InChI=1S/C22H43NOSi/c1-5-9-10-11-12-15-20-19-23-17-14-13-16-21(23)18-22(20)24-25(6-2,7-3)8-4/h15,21-22H,5-14,16-19H2,1-4H3/b20-15+/t21-,22-/m0/s1
• InChIKey: HGJNWZULDCNXJH-MMEJHLCUSA-N
• XLogP: 6.53
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?

The IUPAC name of [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane (CID 135000102) is [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane.

What is the SMILES notation for [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?

The canonical SMILES for [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane is CCCCCC/C=C1\CN2CCCC[C@H]2C[C@@H]1O[Si](CC)(CC)CC.

What is the InChIKey of [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?

The InChIKey is HGJNWZULDCNXJH-MMEJHLCUSA-N. The full InChI is InChI=1S/C22H43NOSi/c1-5-9-10-11-12-15-20-19-23-17-14-13-16-21(23)18-22(20)24-25(6-2,7-3)8-4/h15,21-22H,5-14,16-19H2,1-4H3/b20-15+/t21-,22-/m0/s1.

What are the key properties of [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?

[(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane has a molecular weight of 365.68 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane is sourced from PubChem (CID 135000102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).