2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium

C9H20NO5S+ — CID 58841216

IUPAC2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
SMILESCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H19NO5S/c1-9(11)15-7-6-10(2,3)5-4-8-16(12,13)14/h4-8H2,1-3H3/p+1
InChIKeyXSKHUEXXDBUXLM-UHFFFAOYSA-O
MW254.33 g/mol
LogP-0.10
Rot. Bonds7

About 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium

2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 58841216) has the molecular formula C9H20NO5S+ and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID58841216
Molecular FormulaC9H20NO5S+
Molecular Weight254.33 g/mol
Exact Mass254.11
IUPAC Name2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
SMILESCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H19NO5S/c1-9(11)15-7-6-10(2,3)5-4-8-16(12,13)14/h4-8H2,1-3H3/p+1
InChIKeyXSKHUEXXDBUXLM-UHFFFAOYSA-O
XLogP-0.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 162702755
2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
CID 157176780
2-acetyloxyethyl-dimethyl-(3-triethylsilylpropyl)azanium iodide
CID 3069369
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium (CID 58841216) is 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium is CC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is XSKHUEXXDBUXLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO5S/c1-9(11)15-7-6-10(2,3)5-4-8-16(12,13)14/h4-8H2,1-3H3/p+1.
What are the key properties of 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium?
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 254.33 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 58841216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).