2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate

C19H31NO7S — CID 3043127

IUPAC2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate
SMILESCCCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H24NO4.C7H8O3S/c1-6-7-11(14)17-10(2)12(15)16-9-8-13(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h10H,6-9H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRRCFVQXRVDGEPF-UHFFFAOYSA-M
MW417.52 g/mol
LogP1.87
Rot. Bonds8

About 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate

2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate (PubChem CID 3043127) has the molecular formula C19H31NO7S and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate
PubChem CID3043127
Molecular FormulaC19H31NO7S
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC Name2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate
SMILESCCCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H24NO4.C7H8O3S/c1-6-7-11(14)17-10(2)12(15)16-9-8-13(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h10H,6-9H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRRCFVQXRVDGEPF-UHFFFAOYSA-M
XLogP1.87
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate (CID 3043127) is 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate is CCCC(=O)OC(C)C(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate?
The InChIKey is RRCFVQXRVDGEPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO4.C7H8O3S/c1-6-7-11(14)17-10(2)12(15)16-9-8-13(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h10H,6-9H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate?
2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate has a molecular weight of 417.52 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butanoyloxypropanoyloxy)ethyl-trimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 3043127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).