2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium

C11H24NO6S+ — CID 163394782

IUPAC2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium
SMILESCC[N+](CC)(CCCOS(=O)(=O)O)CCOC(C)=O
InChIInChI=1S/C11H23NO6S/c1-4-12(5-2,8-10-17-11(3)13)7-6-9-18-19(14,15)16/h4-10H2,1-3H3/p+1
InChIKeyLPBYWGHCYHJESQ-UHFFFAOYSA-O
MW298.38 g/mol
LogP0.62
Rot. Bonds10

About 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium

2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium (PubChem CID 163394782) has the molecular formula C11H24NO6S+ and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium.

Molecular Properties

Compound Name2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium
PubChem CID163394782
Molecular FormulaC11H24NO6S+
Molecular Weight298.38 g/mol
Exact Mass298.13
IUPAC Name2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium
SMILESCC[N+](CC)(CCCOS(=O)(=O)O)CCOC(C)=O
InChIInChI=1S/C11H23NO6S/c1-4-12(5-2,8-10-17-11(3)13)7-6-9-18-19(14,15)16/h4-10H2,1-3H3/p+1
InChIKeyLPBYWGHCYHJESQ-UHFFFAOYSA-O
XLogP0.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl(triethyl)azanium bromide
CID 24833373
2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate
CID 174896043
ethyl hydrogen sulfate;tributyl(ethyl)azanium
CID 158231583
butyl hydrogen sulfate;hydrazine
CID 88762415
propyl hydrogen sulfate;sulfane;urea
CID 174898459
3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 171465470
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
butyl hydrogen sulfate;phosphane
CID 173112718
dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium
CID 171465484
19-oxoicosyl hydrogen sulfate
CID 88640625
dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
CID 157324966
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium?
The IUPAC name of 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium (CID 163394782) is 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium.
What is the SMILES notation for 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium?
The canonical SMILES for 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium is CC[N+](CC)(CCCOS(=O)(=O)O)CCOC(C)=O.
What is the InChIKey of 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium?
The InChIKey is LPBYWGHCYHJESQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H23NO6S/c1-4-12(5-2,8-10-17-11(3)13)7-6-9-18-19(14,15)16/h4-10H2,1-3H3/p+1.
What are the key properties of 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium?
2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium has a molecular weight of 298.38 g/mol, XLogP of 0.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium is sourced from PubChem (CID 163394782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).