2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate

C10H21NO6S — CID 171465455

IUPAC2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
SMILESCC(C)C(=O)OCC[N+](C)(C)CCOS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO6S/c1-9(2)10(12)16-7-5-11(3,4)6-8-17-18(13,14)15/h9H,5-8H2,1-4H3
InChIKeyRVQQJMPKMNPUSV-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.26
Rot. Bonds8

About 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate

2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate (PubChem CID 171465455) has the molecular formula C10H21NO6S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate.

Molecular Properties

Compound Name2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
PubChem CID171465455
Molecular FormulaC10H21NO6S
Molecular Weight283.35 g/mol
Exact Mass283.11
IUPAC Name2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
SMILESCC(C)C(=O)OCC[N+](C)(C)CCOS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO6S/c1-9(2)10(12)16-7-5-11(3,4)6-8-17-18(13,14)15/h9H,5-8H2,1-4H3
InChIKeyRVQQJMPKMNPUSV-UHFFFAOYSA-N
XLogP-0.26
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium
CID 171465484
2-[dimethyl(propan-2-yl)azaniumyl]ethyl sulfate
CID 59400064
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 171465470
dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium
CID 171465522
3-[4-[2-(2-methylpropanoyloxy)ethyl]morpholin-4-ium-4-yl]propyl sulfate
CID 171465469
2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate
CID 163394725
4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
ethyl sulfate;tetramethylphosphanium
CID 161050866
dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate
CID 19962810

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate?
The IUPAC name of 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate (CID 171465455) is 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate.
What is the SMILES notation for 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate?
The canonical SMILES for 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate is CC(C)C(=O)OCC[N+](C)(C)CCOS(=O)(=O)[O-].
What is the InChIKey of 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate?
The InChIKey is RVQQJMPKMNPUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO6S/c1-9(2)10(12)16-7-5-11(3,4)6-8-17-18(13,14)15/h9H,5-8H2,1-4H3.
What are the key properties of 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate?
2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate has a molecular weight of 283.35 g/mol, XLogP of -0.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate is sourced from PubChem (CID 171465455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).