bis(bis(2-methoxyethyl)azanium);sulfate

C12H32N2O8S — CID 87299421

IUPACbis(bis(2-methoxyethyl)azanium);sulfate
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H15NO2.H2O4S/c2*1-8-5-3-7-4-6-9-2;1-5(2,3)4/h2*7H,3-6H2,1-2H3;(H2,1,2,3,4)
InChIKeyPGVGRGFOLQZULZ-UHFFFAOYSA-N
MW364.46 g/mol
LogP-3.65
Rot. Bonds12

About bis(bis(2-methoxyethyl)azanium);sulfate

bis(bis(2-methoxyethyl)azanium);sulfate (PubChem CID 87299421) has the molecular formula C12H32N2O8S and a molecular weight of 364.46 g/mol. Its IUPAC name is bis(bis(2-methoxyethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(bis(2-methoxyethyl)azanium);sulfate
PubChem CID87299421
Molecular FormulaC12H32N2O8S
Molecular Weight364.46 g/mol
Exact Mass364.19
IUPAC Namebis(bis(2-methoxyethyl)azanium);sulfate
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H15NO2.H2O4S/c2*1-8-5-3-7-4-6-9-2;1-5(2,3)4/h2*7H,3-6H2,1-2H3;(H2,1,2,3,4)
InChIKeyPGVGRGFOLQZULZ-UHFFFAOYSA-N
XLogP-3.65
TPSA150.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 5-3.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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(bis(2-methoxyethyl)azanium);sulfate?
The IUPAC name of bis(bis(2-methoxyethyl)azanium);sulfate (CID 87299421) is bis(bis(2-methoxyethyl)azanium);sulfate.
What is the SMILES notation for bis(bis(2-methoxyethyl)azanium);sulfate?
The canonical SMILES for bis(bis(2-methoxyethyl)azanium);sulfate is COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(bis(2-methoxyethyl)azanium);sulfate?
The InChIKey is PGVGRGFOLQZULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15NO2.H2O4S/c2*1-8-5-3-7-4-6-9-2;1-5(2,3)4/h2*7H,3-6H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(bis(2-methoxyethyl)azanium);sulfate?
bis(bis(2-methoxyethyl)azanium);sulfate has a molecular weight of 364.46 g/mol, XLogP of -3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-methoxyethyl)azanium);sulfate is sourced from PubChem (CID 87299421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).