3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one

C27H38N2O+2 — CID 7317113

IUPAC3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)[NH+]1CC2(c3ccccc3)C[NH+](C(C)(C)C)CC(c3ccccc3)(C1)C2=O
InChIInChI=1S/C27H36N2O/c1-24(2,3)28-17-26(21-13-9-7-10-14-21)19-29(25(4,5)6)20-27(18-28,23(26)30)22-15-11-8-12-16-22/h7-16H,17-20H2,1-6H3/p+2
InChIKeyAGGRFNRAFABJFX-UHFFFAOYSA-P
MW406.61 g/mol
LogP1.83
Rot. Bonds2

About 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one

3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one (PubChem CID 7317113) has the molecular formula C27H38N2O+2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one
PubChem CID7317113
Molecular FormulaC27H38N2O+2
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)[NH+]1CC2(c3ccccc3)C[NH+](C(C)(C)C)CC(c3ccccc3)(C1)C2=O
InChIInChI=1S/C27H36N2O/c1-24(2,3)28-17-26(21-13-9-7-10-14-21)19-29(25(4,5)6)20-27(18-28,23(26)30)22-15-11-8-12-16-22/h7-16H,17-20H2,1-6H3/p+2
InChIKeyAGGRFNRAFABJFX-UHFFFAOYSA-P
XLogP1.83
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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[(3R,5S)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
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[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one (CID 7317113) is 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one is CC(C)(C)[NH+]1CC2(c3ccccc3)C[NH+](C(C)(C)C)CC(c3ccccc3)(C1)C2=O.
What is the InChIKey of 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one?
The InChIKey is AGGRFNRAFABJFX-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H36N2O/c1-24(2,3)28-17-26(21-13-9-7-10-14-21)19-29(25(4,5)6)20-27(18-28,23(26)30)22-15-11-8-12-16-22/h7-16H,17-20H2,1-6H3/p+2.
What are the key properties of 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one?
3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one has a molecular weight of 406.61 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 7317113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).