4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium

C17H26NO6S+ — CID 21454748

IUPAC4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium
SMILESCC(=O)C[N+](C)(CC(C)=O)CC(C)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H18NO3.C7H8O3S/c1-8(12)5-11(4,6-9(2)13)7-10(3)14;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyJHGPVJYNUWMILE-UHFFFAOYSA-N
MW372.46 g/mol
LogP1.44
Rot. Bonds7

About 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium

4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium (PubChem CID 21454748) has the molecular formula C17H26NO6S+ and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium
PubChem CID21454748
Molecular FormulaC17H26NO6S+
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Name4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium
SMILESCC(=O)C[N+](C)(CC(C)=O)CC(C)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H18NO3.C7H8O3S/c1-8(12)5-11(4,6-9(2)13)7-10(3)14;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyJHGPVJYNUWMILE-UHFFFAOYSA-N
XLogP1.44
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium?
The IUPAC name of 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium (CID 21454748) is 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium is CC(=O)C[N+](C)(CC(C)=O)CC(C)=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium?
The InChIKey is JHGPVJYNUWMILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO3.C7H8O3S/c1-8(12)5-11(4,6-9(2)13)7-10(3)14;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium?
4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium has a molecular weight of 372.46 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium is sourced from PubChem (CID 21454748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).