bis(phenazin-5-ium);sulfate

C24H18N4O4S — CID 19010277

IUPACbis(phenazin-5-ium);sulfate
SMILESO=S(=O)([O-])[O-].c1ccc2[nH+]c3ccccc3nc2c1.c1ccc2[nH+]c3ccccc3nc2c1
InChIInChI=1S/2C12H8N2.H2O4S/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-5(2,3)4/h2*1-8H;(H2,1,2,3,4)
InChIKeyBMZBMEHYRPWQHI-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.07
Rot. Bonds

About bis(phenazin-5-ium);sulfate

bis(phenazin-5-ium);sulfate (PubChem CID 19010277) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is bis(phenazin-5-ium);sulfate.

Molecular Properties

Compound Namebis(phenazin-5-ium);sulfate
PubChem CID19010277
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC Namebis(phenazin-5-ium);sulfate
SMILESO=S(=O)([O-])[O-].c1ccc2[nH+]c3ccccc3nc2c1.c1ccc2[nH+]c3ccccc3nc2c1
InChIInChI=1S/2C12H8N2.H2O4S/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-5(2,3)4/h2*1-8H;(H2,1,2,3,4)
InChIKeyBMZBMEHYRPWQHI-UHFFFAOYSA-N
XLogP3.07
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dipotassium;naphthalene;sulfate
CID 159561982
calcium;naphthalene;sulfate
CID 158920591
phenazin-10-ium-1-ylmethanediamine chloride
CID 23447025
phenazine;silver
CID 175026023
hydron;phenazine
CID 175446889
methanesulfonate;quinolin-1-ium
CID 11521445
quinolin-1-ium sulfamate
CID 11680206
quinolin-2-amine;sulfuric acid
CID 159149397
dimethyl(phenyl)sulfanium;hydron;sulfate
CID 23149376
ethane;methanesulfonate;naphthalene
CID 91264574
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177

Frequently Asked Questions

What is the IUPAC name of bis(phenazin-5-ium);sulfate?
The IUPAC name of bis(phenazin-5-ium);sulfate (CID 19010277) is bis(phenazin-5-ium);sulfate.
What is the SMILES notation for bis(phenazin-5-ium);sulfate?
The canonical SMILES for bis(phenazin-5-ium);sulfate is O=S(=O)([O-])[O-].c1ccc2[nH+]c3ccccc3nc2c1.c1ccc2[nH+]c3ccccc3nc2c1.
What is the InChIKey of bis(phenazin-5-ium);sulfate?
The InChIKey is BMZBMEHYRPWQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.H2O4S/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-5(2,3)4/h2*1-8H;(H2,1,2,3,4).
What are the key properties of bis(phenazin-5-ium);sulfate?
bis(phenazin-5-ium);sulfate has a molecular weight of 458.50 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phenazin-5-ium);sulfate is sourced from PubChem (CID 19010277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).