2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one

C14H27N2O+ — CID 89458168

IUPAC2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one
SMILESCC(C)C(=O)N1CC2CCC1C[N+]2(C)C(C)C
InChIInChI=1S/C14H27N2O/c1-10(2)14(17)15-8-13-7-6-12(15)9-16(13,5)11(3)4/h10-13H,6-9H2,1-5H3/q+1
InChIKeyKIHFISCLFUPGOF-UHFFFAOYSA-N
MW239.38 g/mol
LogP1.87
Rot. Bonds2

About 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one

2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one (PubChem CID 89458168) has the molecular formula C14H27N2O+ and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one
PubChem CID89458168
Molecular FormulaC14H27N2O+
Molecular Weight239.38 g/mol
Exact Mass239.21
IUPAC Name2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one
SMILESCC(C)C(=O)N1CC2CCC1C[N+]2(C)C(C)C
InChIInChI=1S/C14H27N2O/c1-10(2)14(17)15-8-13-7-6-12(15)9-16(13,5)11(3)4/h10-13H,6-9H2,1-5H3/q+1
InChIKeyKIHFISCLFUPGOF-UHFFFAOYSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one (CID 89458168) is 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one is CC(C)C(=O)N1CC2CCC1C[N+]2(C)C(C)C.
What is the InChIKey of 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one?
The InChIKey is KIHFISCLFUPGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2O/c1-10(2)14(17)15-8-13-7-6-12(15)9-16(13,5)11(3)4/h10-13H,6-9H2,1-5H3/q+1.
What are the key properties of 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one?
2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one has a molecular weight of 239.38 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one is sourced from PubChem (CID 89458168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).