bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate

C18H24N2O6S — CID 160875299

IUPACbis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate
SMILESC=Cc1cccc[n+]1CCO.C=Cc1cccc[n+]1CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H12NO.H2O4S/c2*1-2-9-5-3-4-6-10(9)7-8-11;1-5(2,3)4/h2*2-6,11H,1,7-8H2;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeySMHSXNGLMFKKDZ-UHFFFAOYSA-L
MW396.47 g/mol
LogP-0.12
Rot. Bonds6

About bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate

bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate (PubChem CID 160875299) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate.

Molecular Properties

Compound Namebis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate
PubChem CID160875299
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Namebis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate
SMILESC=Cc1cccc[n+]1CCO.C=Cc1cccc[n+]1CCO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H12NO.H2O4S/c2*1-2-9-5-3-4-6-10(9)7-8-11;1-5(2,3)4/h2*2-6,11H,1,7-8H2;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeySMHSXNGLMFKKDZ-UHFFFAOYSA-L
XLogP-0.12
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate?
The IUPAC name of bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate (CID 160875299) is bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate.
What is the SMILES notation for bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate?
The canonical SMILES for bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate is C=Cc1cccc[n+]1CCO.C=Cc1cccc[n+]1CCO.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate?
The InChIKey is SMHSXNGLMFKKDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H12NO.H2O4S/c2*1-2-9-5-3-4-6-10(9)7-8-11;1-5(2,3)4/h2*2-6,11H,1,7-8H2;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate?
bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate has a molecular weight of 396.47 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate is sourced from PubChem (CID 160875299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).