2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C12H22N2O+2 — CID 4104467

IUPAC2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12C[NH+]3CC(C)(C[NH+](C1)C3(C)C)C2=O
InChIInChI=1S/C12H20N2O/c1-10(2)13-5-11(3)6-14(10)8-12(4,7-13)9(11)15/h5-8H2,1-4H3/p+2
InChIKeyZSYSVGAURGYYKV-UHFFFAOYSA-P
MW210.32 g/mol
LogP-1.89
Rot. Bonds

About 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 4104467) has the molecular formula C12H22N2O+2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID4104467
Molecular FormulaC12H22N2O+2
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12C[NH+]3CC(C)(C[NH+](C1)C3(C)C)C2=O
InChIInChI=1S/C12H20N2O/c1-10(2)13-5-11(3)6-14(10)8-12(4,7-13)9(11)15/h5-8H2,1-4H3/p+2
InChIKeyZSYSVGAURGYYKV-UHFFFAOYSA-P
XLogP-1.89
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-Diazatricyclo(3.3.1.1(sup 3,7))decan-6-one, 2,2,5,7-tetramethyl-
CID 596440
5,7-Dimethyl-1,3-diazaadamantan-6-one
CID 586797
Spiro(cyclohexane-1,2'-(1,3)diazatricyclo(3.3.1.1(sup 3,7))decan)-6'-one, 5',7'-dimethyl-
CID 689311
Spiro(cyclopentane-1,2'-(1,3)diazatricyclo(3.3.1.1(sup 3,7))decan)-6'-one, 5',7'-dimethyl-
CID 703056
1,3-Diazatricyclo(3.3.1.1(sup 3,7))decan-6-one, 5,7-dimethyl-2-ethyl-
CID 1738129
1,3-Diazatricyclo(3.3.1.1(sup 3,7))decan-6-one, 5,7-dimethyl-, hydrochloride
CID 3075224
2-Butyl-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 2055141
(1r,5R,7S)-1',5,7-trimethyl-1,3-diazaspiro[adamantane-2,4'-piperidin]-6-one
CID 3537772
2,5,7-Trimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 16409130
5-Methyl-1,3-diazaadamantan-6-one
CID 580197
2-Butyl-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 3132863
1,5,7-Trimethyl-6-oxo-1-azonia-3-azaadamantane iodide
CID 44654712

Frequently Asked Questions

What is the IUPAC name of 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 4104467) is 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CC12C[NH+]3CC(C)(C[NH+](C1)C3(C)C)C2=O.
What is the InChIKey of 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is ZSYSVGAURGYYKV-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H20N2O/c1-10(2)13-5-11(3)6-14(10)8-12(4,7-13)9(11)15/h5-8H2,1-4H3/p+2.
What are the key properties of 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 210.32 g/mol, XLogP of -1.89, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,7-tetramethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 4104467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).