bis(2-methoxyethyl)azanium;hydrogen sulfate

C6H17NO6S — CID 140529138

IUPACbis(2-methoxyethyl)azanium;hydrogen sulfate
SMILESCOCC[NH2+]CCOC.O=S(=O)([O-])O
InChIInChI=1S/C6H15NO2.H2O4S/c1-8-5-3-7-4-6-9-2;1-5(2,3)4/h7H,3-6H2,1-2H3;(H2,1,2,3,4)
InChIKeySZKDQFVCOKOMOV-UHFFFAOYSA-N
MW231.27 g/mol
LogP-2.15
Rot. Bonds6

About bis(2-methoxyethyl)azanium;hydrogen sulfate

bis(2-methoxyethyl)azanium;hydrogen sulfate (PubChem CID 140529138) has the molecular formula C6H17NO6S and a molecular weight of 231.27 g/mol. Its IUPAC name is bis(2-methoxyethyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Namebis(2-methoxyethyl)azanium;hydrogen sulfate
PubChem CID140529138
Molecular FormulaC6H17NO6S
Molecular Weight231.27 g/mol
Exact Mass231.08
IUPAC Namebis(2-methoxyethyl)azanium;hydrogen sulfate
SMILESCOCC[NH2+]CCOC.O=S(=O)([O-])O
InChIInChI=1S/C6H15NO2.H2O4S/c1-8-5-3-7-4-6-9-2;1-5(2,3)4/h7H,3-6H2,1-2H3;(H2,1,2,3,4)
InChIKeySZKDQFVCOKOMOV-UHFFFAOYSA-N
XLogP-2.15
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl)azanium;hydrogen sulfate?
The IUPAC name of bis(2-methoxyethyl)azanium;hydrogen sulfate (CID 140529138) is bis(2-methoxyethyl)azanium;hydrogen sulfate.
What is the SMILES notation for bis(2-methoxyethyl)azanium;hydrogen sulfate?
The canonical SMILES for bis(2-methoxyethyl)azanium;hydrogen sulfate is COCC[NH2+]CCOC.O=S(=O)([O-])O.
What is the InChIKey of bis(2-methoxyethyl)azanium;hydrogen sulfate?
The InChIKey is SZKDQFVCOKOMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2.H2O4S/c1-8-5-3-7-4-6-9-2;1-5(2,3)4/h7H,3-6H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(2-methoxyethyl)azanium;hydrogen sulfate?
bis(2-methoxyethyl)azanium;hydrogen sulfate has a molecular weight of 231.27 g/mol, XLogP of -2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl)azanium;hydrogen sulfate is sourced from PubChem (CID 140529138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).