bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate

C10H28N2O10S2 — CID 87575091

IUPACbis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.O=S(=O)([O-])OOS(=O)(=O)[O-]
InChIInChI=1S/2C5H14NO.H2O8S2/c2*1-6(2,3)4-5-7;1-9(2,3)7-8-10(4,5)6/h2*7H,4-5H2,1-3H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
InChIKeyJNYJFSNSDJITEK-UHFFFAOYSA-L
MW400.47 g/mol
LogP-2.78
Rot. Bonds7

About bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate

bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate (PubChem CID 87575091) has the molecular formula C10H28N2O10S2 and a molecular weight of 400.47 g/mol. Its IUPAC name is bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate.

Molecular Properties

Compound Namebis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate
PubChem CID87575091
Molecular FormulaC10H28N2O10S2
Molecular Weight400.47 g/mol
Exact Mass400.12
IUPAC Namebis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.O=S(=O)([O-])OOS(=O)(=O)[O-]
InChIInChI=1S/2C5H14NO.H2O8S2/c2*1-6(2,3)4-5-7;1-9(2,3)7-8-10(4,5)6/h2*7H,4-5H2,1-3H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
InChIKeyJNYJFSNSDJITEK-UHFFFAOYSA-L
XLogP-2.78
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 5-2.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate?
The IUPAC name of bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate (CID 87575091) is bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate.
What is the SMILES notation for bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate?
The canonical SMILES for bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate is C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=S(=O)([O-])OOS(=O)(=O)[O-].
What is the InChIKey of bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate?
The InChIKey is JNYJFSNSDJITEK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H14NO.H2O8S2/c2*1-6(2,3)4-5-7;1-9(2,3)7-8-10(4,5)6/h2*7H,4-5H2,1-3H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2.
What are the key properties of bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate?
bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate has a molecular weight of 400.47 g/mol, XLogP of -2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl(trimethyl)azanium);sulfonatooxy sulfate is sourced from PubChem (CID 87575091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).