diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium

C14H30NO6S+ — CID 167097388

IUPACdiethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium
SMILESCCC(C)C(=O)OCC[N+](CC)(CC)CCOS(=O)(=O)OC
InChIInChI=1S/C14H30NO6S/c1-6-13(4)14(16)20-11-9-15(7-2,8-3)10-12-21-22(17,18)19-5/h13H,6-12H2,1-5H3/q+1
InChIKeyFIGZRENHFYTANL-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.34
Rot. Bonds12

About diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium

diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium (PubChem CID 167097388) has the molecular formula C14H30NO6S+ and a molecular weight of 340.46 g/mol. Its IUPAC name is diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium.

Molecular Properties

Compound Namediethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium
PubChem CID167097388
Molecular FormulaC14H30NO6S+
Molecular Weight340.46 g/mol
Exact Mass340.18
IUPAC Namediethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium
SMILESCCC(C)C(=O)OCC[N+](CC)(CC)CCOS(=O)(=O)OC
InChIInChI=1S/C14H30NO6S/c1-6-13(4)14(16)20-11-9-15(7-2,8-3)10-12-21-22(17,18)19-5/h13H,6-12H2,1-5H3/q+1
InChIKeyFIGZRENHFYTANL-UHFFFAOYSA-N
XLogP1.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
3,3-dihydroxypropyl methyl sulfate
CID 174855888
propyl (2R)-2-methylbutanoate
CID 86306230
3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 171465470
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
3-methylpentyl 2-methylbutanoate
CID 3019319
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium
CID 163394782
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid
CID 22081134

Frequently Asked Questions

What is the IUPAC name of diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium?
The IUPAC name of diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium (CID 167097388) is diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium.
What is the SMILES notation for diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium?
The canonical SMILES for diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium is CCC(C)C(=O)OCC[N+](CC)(CC)CCOS(=O)(=O)OC.
What is the InChIKey of diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium?
The InChIKey is FIGZRENHFYTANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO6S/c1-6-13(4)14(16)20-11-9-15(7-2,8-3)10-12-21-22(17,18)19-5/h13H,6-12H2,1-5H3/q+1.
What are the key properties of diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium?
diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium has a molecular weight of 340.46 g/mol, XLogP of 1.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium is sourced from PubChem (CID 167097388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).