bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate

C12H32N2O8S — CID 14718013

IUPACbis(bis(2-hydroxyethyl)-dimethylazanium);sulfate
SMILESC[N+](C)(CCO)CCO.C[N+](C)(CCO)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H16NO2.H2O4S/c2*1-7(2,3-5-8)4-6-9;1-5(2,3)4/h2*8-9H,3-6H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyCNRVZRSOHNCTSU-UHFFFAOYSA-L
MW364.46 g/mol
LogP-3.24
Rot. Bonds8

About bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate

bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate (PubChem CID 14718013) has the molecular formula C12H32N2O8S and a molecular weight of 364.46 g/mol. Its IUPAC name is bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate.

Molecular Properties

Compound Namebis(bis(2-hydroxyethyl)-dimethylazanium);sulfate
PubChem CID14718013
Molecular FormulaC12H32N2O8S
Molecular Weight364.46 g/mol
Exact Mass364.19
IUPAC Namebis(bis(2-hydroxyethyl)-dimethylazanium);sulfate
SMILESC[N+](C)(CCO)CCO.C[N+](C)(CCO)CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H16NO2.H2O4S/c2*1-7(2,3-5-8)4-6-9;1-5(2,3)4/h2*8-9H,3-6H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyCNRVZRSOHNCTSU-UHFFFAOYSA-L
XLogP-3.24
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 5-3.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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(bis(2-hydroxyethyl)-dimethylazanium);sulfate?
The IUPAC name of bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate (CID 14718013) is bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate.
What is the SMILES notation for bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate?
The canonical SMILES for bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate is C[N+](C)(CCO)CCO.C[N+](C)(CCO)CCO.O=S(=O)([O-])[O-].
What is the InChIKey of bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate?
The InChIKey is CNRVZRSOHNCTSU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H16NO2.H2O4S/c2*1-7(2,3-5-8)4-6-9;1-5(2,3)4/h2*8-9H,3-6H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate?
bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate has a molecular weight of 364.46 g/mol, XLogP of -3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-hydroxyethyl)-dimethylazanium);sulfate is sourced from PubChem (CID 14718013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).