dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium

C13H24NO2+ — CID 170530463

IUPACdimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium
SMILESCC(CC(=O)C1CC2CCC1O2)C[NH+](C)C
InChIInChI=1S/C13H23NO2/c1-9(8-14(2)3)6-12(15)11-7-10-4-5-13(11)16-10/h9-11,13H,4-8H2,1-3H3/p+1
InChIKeyWMWBPRSKRBTVJT-UHFFFAOYSA-O
MW226.34 g/mol
LogP0.29
Rot. Bonds5

About dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium

dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium (PubChem CID 170530463) has the molecular formula C13H24NO2+ and a molecular weight of 226.34 g/mol. Its IUPAC name is dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium
PubChem CID170530463
Molecular FormulaC13H24NO2+
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Namedimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium
SMILESCC(CC(=O)C1CC2CCC1O2)C[NH+](C)C
InChIInChI=1S/C13H23NO2/c1-9(8-14(2)3)6-12(15)11-7-10-4-5-13(11)16-10/h9-11,13H,4-8H2,1-3H3/p+1
InChIKeyWMWBPRSKRBTVJT-UHFFFAOYSA-O
XLogP0.29
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium?
The IUPAC name of dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium (CID 170530463) is dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium.
What is the SMILES notation for dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium?
The canonical SMILES for dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium is CC(CC(=O)C1CC2CCC1O2)C[NH+](C)C.
What is the InChIKey of dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium?
The InChIKey is WMWBPRSKRBTVJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO2/c1-9(8-14(2)3)6-12(15)11-7-10-4-5-13(11)16-10/h9-11,13H,4-8H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium?
dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium has a molecular weight of 226.34 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium is sourced from PubChem (CID 170530463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).