trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium

C14H30NO3S+ — CID 91803442

IUPACtrimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium
SMILESCCCCCCC(CS(C)(=O)=O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C14H30NO3S/c1-6-7-8-9-10-13(12-19(5,17)18)14(16)11-15(2,3)4/h13H,6-12H2,1-5H3/q+1
InChIKeyJOCRBDJRHWKSDZ-UHFFFAOYSA-N
MW292.46 g/mol
LogP1.89
Rot. Bonds10

About trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium

trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium (PubChem CID 91803442) has the molecular formula C14H30NO3S+ and a molecular weight of 292.46 g/mol. Its IUPAC name is trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium
PubChem CID91803442
Molecular FormulaC14H30NO3S+
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Nametrimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium
SMILESCCCCCCC(CS(C)(=O)=O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C14H30NO3S/c1-6-7-8-9-10-13(12-19(5,17)18)14(16)11-15(2,3)4/h13H,6-12H2,1-5H3/q+1
InChIKeyJOCRBDJRHWKSDZ-UHFFFAOYSA-N
XLogP1.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium?
The IUPAC name of trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium (CID 91803442) is trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium.
What is the SMILES notation for trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium?
The canonical SMILES for trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium is CCCCCCC(CS(C)(=O)=O)C(=O)C[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium?
The InChIKey is JOCRBDJRHWKSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO3S/c1-6-7-8-9-10-13(12-19(5,17)18)14(16)11-15(2,3)4/h13H,6-12H2,1-5H3/q+1.
What are the key properties of trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium?
trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium has a molecular weight of 292.46 g/mol, XLogP of 1.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(methylsulfonylmethyl)-2-oxononyl]azanium is sourced from PubChem (CID 91803442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).