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

C13H24N2O+2 — CID 3706691

IUPAC2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC1(C)[NH+]2CC3(C)C[NH+]1CC(C)(C2)C3=O
InChIInChI=1S/C13H22N2O/c1-5-13(4)14-6-11(2)7-15(13)9-12(3,8-14)10(11)16/h5-9H2,1-4H3/p+2
InChIKeyUDPFYVAGUZAHOS-UHFFFAOYSA-P
MW224.35 g/mol
LogP-1.50
Rot. Bonds1

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

2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 3706691) has the molecular formula C13H24N2O+2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID3706691
Molecular FormulaC13H24N2O+2
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC1(C)[NH+]2CC3(C)C[NH+]1CC(C)(C2)C3=O
InChIInChI=1S/C13H22N2O/c1-5-13(4)14-6-11(2)7-15(13)9-12(3,8-14)10(11)16/h5-9H2,1-4H3/p+2
InChIKeyUDPFYVAGUZAHOS-UHFFFAOYSA-P
XLogP-1.50
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 5-1.50
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-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 3706691) is 2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CCC1(C)[NH+]2CC3(C)C[NH+]1CC(C)(C2)C3=O.
What is the InChIKey of 2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is UDPFYVAGUZAHOS-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H22N2O/c1-5-13(4)14-6-11(2)7-15(13)9-12(3,8-14)10(11)16/h5-9H2,1-4H3/p+2.
What are the key properties of 2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 224.35 g/mol, XLogP of -1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,5,7-trimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 3706691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).