2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate

C10H21INO6S- — CID 163394725

IUPAC2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate
SMILESCC[I-][N+](CC)(CCOC(C)=O)CCOS(=O)(=O)[O-]
InChIInChI=1S/C10H22INO6S/c1-4-11-12(5-2,6-8-17-10(3)13)7-9-18-19(14,15)16/h4-9H2,1-3H3,(H,14,15,16)/p-1
InChIKeyKYSPHUSGBKVOCH-UHFFFAOYSA-M
MW410.25 g/mol
LogP-3.11
Rot. Bonds10

About 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate

2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate (PubChem CID 163394725) has the molecular formula C10H21INO6S- and a molecular weight of 410.25 g/mol. Its IUPAC name is 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate.

Molecular Properties

Compound Name2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate
PubChem CID163394725
Molecular FormulaC10H21INO6S-
Molecular Weight410.25 g/mol
Exact Mass410.01
IUPAC Name2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate
SMILESCC[I-][N+](CC)(CCOC(C)=O)CCOS(=O)(=O)[O-]
InChIInChI=1S/C10H22INO6S/c1-4-11-12(5-2,6-8-17-10(3)13)7-9-18-19(14,15)16/h4-9H2,1-3H3,(H,14,15,16)/p-1
InChIKeyKYSPHUSGBKVOCH-UHFFFAOYSA-M
XLogP-3.11
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)
CID 173389939
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate
CID 174896043
2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
CID 171465455
2-acetyloxyethyl(triethyl)azanium bromide
CID 24833373
2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium
CID 163394782
2-acetyloxyethanesulfonate;adamantane
CID 90789573
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
CID 91621430
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
sodium;dodecyl sulfate;ethaneperoxoic acid
CID 175510391

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate?
The IUPAC name of 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate (CID 163394725) is 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate.
What is the SMILES notation for 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate?
The canonical SMILES for 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate is CC[I-][N+](CC)(CCOC(C)=O)CCOS(=O)(=O)[O-].
What is the InChIKey of 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate?
The InChIKey is KYSPHUSGBKVOCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22INO6S/c1-4-11-12(5-2,6-8-17-10(3)13)7-9-18-19(14,15)16/h4-9H2,1-3H3,(H,14,15,16)/p-1.
What are the key properties of 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate?
2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate has a molecular weight of 410.25 g/mol, XLogP of -3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate is sourced from PubChem (CID 163394725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).