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

C12H34N2O12S2 — CID 143118949

IUPACbis(bis(2-methoxyethyl)azanium);hydrogen sulfate
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/2C6H15NO2.2H2O4S/c2*1-8-5-3-7-4-6-9-2;2*1-5(2,3)4/h2*7H,3-6H2,1-2H3;2*(H2,1,2,3,4)
InChIKeyOMDDVZGAYQHWOH-UHFFFAOYSA-N
MW462.54 g/mol
LogP-4.31
Rot. Bonds12

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

bis(bis(2-methoxyethyl)azanium);hydrogen sulfate (PubChem CID 143118949) has the molecular formula C12H34N2O12S2 and a molecular weight of 462.54 g/mol. Its IUPAC name is bis(bis(2-methoxyethyl)azanium);hydrogen sulfate.

Molecular Properties

Compound Namebis(bis(2-methoxyethyl)azanium);hydrogen sulfate
PubChem CID143118949
Molecular FormulaC12H34N2O12S2
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Namebis(bis(2-methoxyethyl)azanium);hydrogen sulfate
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/2C6H15NO2.2H2O4S/c2*1-8-5-3-7-4-6-9-2;2*1-5(2,3)4/h2*7H,3-6H2,1-2H3;2*(H2,1,2,3,4)
InChIKeyOMDDVZGAYQHWOH-UHFFFAOYSA-N
XLogP-4.31
TPSA225.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 5-4.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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);hydrogen sulfate?
The IUPAC name of bis(bis(2-methoxyethyl)azanium);hydrogen sulfate (CID 143118949) is bis(bis(2-methoxyethyl)azanium);hydrogen sulfate.
What is the SMILES notation for bis(bis(2-methoxyethyl)azanium);hydrogen sulfate?
The canonical SMILES for bis(bis(2-methoxyethyl)azanium);hydrogen sulfate is COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=S(=O)([O-])O.O=S(=O)([O-])O.
What is the InChIKey of bis(bis(2-methoxyethyl)azanium);hydrogen sulfate?
The InChIKey is OMDDVZGAYQHWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15NO2.2H2O4S/c2*1-8-5-3-7-4-6-9-2;2*1-5(2,3)4/h2*7H,3-6H2,1-2H3;2*(H2,1,2,3,4).
What are the key properties of bis(bis(2-methoxyethyl)azanium);hydrogen sulfate?
bis(bis(2-methoxyethyl)azanium);hydrogen sulfate has a molecular weight of 462.54 g/mol, XLogP of -4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-methoxyethyl)azanium);hydrogen sulfate is sourced from PubChem (CID 143118949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).