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

C19H49N3O13S — CID 143118966

IUPACtris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])O.O=S(=O)([O-])[O-]
InChIInChI=1S/3C6H15NO2.CH2O3.H2O4S/c3*1-8-5-3-7-4-6-9-2;2-1(3)4;1-5(2,3)4/h3*7H,3-6H2,1-2H3;(H2,2,3,4);(H2,1,2,3,4)
InChIKeyVDIIZYMLHKEORV-UHFFFAOYSA-N
MW559.68 g/mol
LogP-5.92
Rot. Bonds18

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

tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate (PubChem CID 143118966) has the molecular formula C19H49N3O13S and a molecular weight of 559.68 g/mol. Its IUPAC name is tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate.

Molecular Properties

Compound Nametris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate
PubChem CID143118966
Molecular FormulaC19H49N3O13S
Molecular Weight559.68 g/mol
Exact Mass559.30
IUPAC Nametris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])O.O=S(=O)([O-])[O-]
InChIInChI=1S/3C6H15NO2.CH2O3.H2O4S/c3*1-8-5-3-7-4-6-9-2;2-1(3)4;1-5(2,3)4/h3*7H,3-6H2,1-2H3;(H2,2,3,4);(H2,1,2,3,4)
InChIKeyVDIIZYMLHKEORV-UHFFFAOYSA-N
XLogP-5.92
TPSA245.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 5-5.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate?
The IUPAC name of tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate (CID 143118966) is tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate.
What is the SMILES notation for tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate?
The canonical SMILES for tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate is COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])O.O=S(=O)([O-])[O-].
What is the InChIKey of tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate?
The InChIKey is VDIIZYMLHKEORV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H15NO2.CH2O3.H2O4S/c3*1-8-5-3-7-4-6-9-2;2-1(3)4;1-5(2,3)4/h3*7H,3-6H2,1-2H3;(H2,2,3,4);(H2,1,2,3,4).
What are the key properties of tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate?
tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate has a molecular weight of 559.68 g/mol, XLogP of -5.92, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis(2-methoxyethyl)azanium);hydrogen carbonate;sulfate is sourced from PubChem (CID 143118966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).