[3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane

C31H39NOSi — CID 19797472

IUPAC[3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane
SMILESCc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1
InChIInChI=1S/C31H39NOSi/c1-23-19-24(21-28(20-23)34(2,3)4)22-33-31-27-15-17-32(18-16-27)30(31)29(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-14,19-21,27,29-31H,15-18,22H2,1-4H3
InChIKeyMATVJRKEQYJUEB-UHFFFAOYSA-N
MW469.75 g/mol
LogP6.35
Rot. Bonds7

About [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane

[3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane (PubChem CID 19797472) has the molecular formula C31H39NOSi and a molecular weight of 469.75 g/mol. Its IUPAC name is [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane.

Molecular Properties

Compound Name[3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane
PubChem CID19797472
Molecular FormulaC31H39NOSi
Molecular Weight469.75 g/mol
Exact Mass469.28
IUPAC Name[3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane
SMILESCc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1
InChIInChI=1S/C31H39NOSi/c1-23-19-24(21-28(20-23)34(2,3)4)22-33-31-27-15-17-32(18-16-27)30(31)29(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-14,19-21,27,29-31H,15-18,22H2,1-4H3
InChIKeyMATVJRKEQYJUEB-UHFFFAOYSA-N
XLogP6.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 56.35
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 [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane?
The IUPAC name of [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane (CID 19797472) is [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane.
What is the SMILES notation for [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane?
The canonical SMILES for [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane is Cc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc([Si](C)(C)C)c1.
What is the InChIKey of [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane?
The InChIKey is MATVJRKEQYJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NOSi/c1-23-19-24(21-28(20-23)34(2,3)4)22-33-31-27-15-17-32(18-16-27)30(31)29(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-14,19-21,27,29-31H,15-18,22H2,1-4H3.
What are the key properties of [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane?
[3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane has a molecular weight of 469.75 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]-5-methylphenyl]-trimethylsilane is sourced from PubChem (CID 19797472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).