bis(1-methyl-8-nitroquinolin-1-ium);sulfate

C20H18N4O8S — CID 139655466

IUPACbis(1-methyl-8-nitroquinolin-1-ium);sulfate
SMILESC[n+]1cccc2cccc([N+](=O)[O-])c21.C[n+]1cccc2cccc([N+](=O)[O-])c21.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H9N2O2.H2O4S/c2*1-11-7-3-5-8-4-2-6-9(10(8)11)12(13)14;1-5(2,3)4/h2*2-7H,1H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyOPKYNGYYCFHINY-UHFFFAOYSA-L
MW474.45 g/mol
LogP1.81
Rot. Bonds2

About bis(1-methyl-8-nitroquinolin-1-ium);sulfate

bis(1-methyl-8-nitroquinolin-1-ium);sulfate (PubChem CID 139655466) has the molecular formula C20H18N4O8S and a molecular weight of 474.45 g/mol. Its IUPAC name is bis(1-methyl-8-nitroquinolin-1-ium);sulfate.

Molecular Properties

Compound Namebis(1-methyl-8-nitroquinolin-1-ium);sulfate
PubChem CID139655466
Molecular FormulaC20H18N4O8S
Molecular Weight474.45 g/mol
Exact Mass474.08
IUPAC Namebis(1-methyl-8-nitroquinolin-1-ium);sulfate
SMILESC[n+]1cccc2cccc([N+](=O)[O-])c21.C[n+]1cccc2cccc([N+](=O)[O-])c21.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H9N2O2.H2O4S/c2*1-11-7-3-5-8-4-2-6-9(10(8)11)12(13)14;1-5(2,3)4/h2*2-7H,1H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyOPKYNGYYCFHINY-UHFFFAOYSA-L
XLogP1.81
TPSA174.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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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Related Compounds

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CID 155193917
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CID 59216595
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Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-8-nitroquinolin-1-ium);sulfate?
The IUPAC name of bis(1-methyl-8-nitroquinolin-1-ium);sulfate (CID 139655466) is bis(1-methyl-8-nitroquinolin-1-ium);sulfate.
What is the SMILES notation for bis(1-methyl-8-nitroquinolin-1-ium);sulfate?
The canonical SMILES for bis(1-methyl-8-nitroquinolin-1-ium);sulfate is C[n+]1cccc2cccc([N+](=O)[O-])c21.C[n+]1cccc2cccc([N+](=O)[O-])c21.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-methyl-8-nitroquinolin-1-ium);sulfate?
The InChIKey is OPKYNGYYCFHINY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H9N2O2.H2O4S/c2*1-11-7-3-5-8-4-2-6-9(10(8)11)12(13)14;1-5(2,3)4/h2*2-7H,1H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-methyl-8-nitroquinolin-1-ium);sulfate?
bis(1-methyl-8-nitroquinolin-1-ium);sulfate has a molecular weight of 474.45 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-8-nitroquinolin-1-ium);sulfate is sourced from PubChem (CID 139655466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).