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

C22H43NOSi — CID 134999593

IUPAC[(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
SMILESCCCCCC/C=C1\CN2CCCC[C@H]2C[C@H]1O[Si](CC)(CC)CC
InChIInChI=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
InChIKeyHGJNWZULDCNXJH-SGSLGHJISA-N
MW365.68 g/mol
LogP6.53
Rot. Bonds10

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

[(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane (PubChem CID 134999593) has the molecular formula C22H43NOSi and a molecular weight of 365.68 g/mol. Its IUPAC name is [(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
PubChem CID134999593
Molecular FormulaC22H43NOSi
Molecular Weight365.68 g/mol
Exact Mass365.31
IUPAC Name[(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane
SMILESCCCCCC/C=C1\CN2CCCC[C@H]2C[C@H]1O[Si](CC)(CC)CC
InChIInChI=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
InChIKeyHGJNWZULDCNXJH-SGSLGHJISA-N
XLogP6.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.68
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-methyl-2-nonylidenecyclopentane
CID 123463809
(1R,2Z)-2-octylidenecyclopentan-1-ol
CID 177383761
(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol
CID 135075674
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 115565138
8-heptyl-8-azabicyclo[3.2.1]octane
CID 138507431
cis-(1S,2S,3Z)-2-(propylamino)-3-tetradecylidenecyclohexan-1-ol
CID 24936308
butane;bis(1-cyclohexylpyrrolidine);dihydrate
CID 175247747
non-1-enylcyclopentane
CID 86065492
2-heptylidene-1-propylpyrrolidine
CID 175874608
(8R,8aR)-8-hexyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 101105424
(8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one
CID 86723179
[(2E)-2-hexylidenecyclopentyl]benzene
CID 15354301

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?
The IUPAC name of [(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane (CID 134999593) is [(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane.
What is the SMILES notation for [(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?
The canonical SMILES for [(2R,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 [(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?
The InChIKey is HGJNWZULDCNXJH-SGSLGHJISA-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 [(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane?
[(2R,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 [(2R,3E,9aS)-3-heptylidene-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-yl]oxy-triethylsilane is sourced from PubChem (CID 134999593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).