[5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium

C13H28NO3S+ — CID 91478019

IUPAC[5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium
SMILESCC(C)(C)CC(CS(C)(=O)=O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C13H28NO3S/c1-13(2,3)8-11(10-18(7,16)17)12(15)9-14(4,5)6/h11H,8-10H2,1-7H3/q+1
InChIKeyXRPMFVJFDJWZIK-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.36
Rot. Bonds6

About [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium

[5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium (PubChem CID 91478019) has the molecular formula C13H28NO3S+ and a molecular weight of 278.44 g/mol. Its IUPAC name is [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium
PubChem CID91478019
Molecular FormulaC13H28NO3S+
Molecular Weight278.44 g/mol
Exact Mass278.18
IUPAC Name[5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium
SMILESCC(C)(C)CC(CS(C)(=O)=O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C13H28NO3S/c1-13(2,3)8-11(10-18(7,16)17)12(15)9-14(4,5)6/h11H,8-10H2,1-7H3/q+1
InChIKeyXRPMFVJFDJWZIK-UHFFFAOYSA-N
XLogP1.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium 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 [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium?
The IUPAC name of [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium (CID 91478019) is [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium.
What is the SMILES notation for [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium?
The canonical SMILES for [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium is CC(C)(C)CC(CS(C)(=O)=O)C(=O)C[N+](C)(C)C.
What is the InChIKey of [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium?
The InChIKey is XRPMFVJFDJWZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO3S/c1-13(2,3)8-11(10-18(7,16)17)12(15)9-14(4,5)6/h11H,8-10H2,1-7H3/q+1.
What are the key properties of [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium?
[5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium has a molecular weight of 278.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium is sourced from PubChem (CID 91478019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).