5-methylphenazin-5-ium;methyl sulfate

C14H14N2O4S — CID 9285

IUPAC5-methylphenazin-5-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21
InChIInChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRXGJTUSBYWCRBK-UHFFFAOYSA-M
MW306.34 g/mol
LogP1.31
Rot. Bonds1

About 5-methylphenazin-5-ium;methyl sulfate

5-methylphenazin-5-ium;methyl sulfate (PubChem CID 9285) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-methylphenazin-5-ium;methyl sulfate.

Molecular Properties

Compound Name5-methylphenazin-5-ium;methyl sulfate
PubChem CID9285
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name5-methylphenazin-5-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21
InChIInChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRXGJTUSBYWCRBK-UHFFFAOYSA-M
XLogP1.31
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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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Frequently Asked Questions

What is the IUPAC name of 5-methylphenazin-5-ium;methyl sulfate?
The IUPAC name of 5-methylphenazin-5-ium;methyl sulfate (CID 9285) is 5-methylphenazin-5-ium;methyl sulfate.
What is the SMILES notation for 5-methylphenazin-5-ium;methyl sulfate?
The canonical SMILES for 5-methylphenazin-5-ium;methyl sulfate is COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21.
What is the InChIKey of 5-methylphenazin-5-ium;methyl sulfate?
The InChIKey is RXGJTUSBYWCRBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 5-methylphenazin-5-ium;methyl sulfate?
5-methylphenazin-5-ium;methyl sulfate has a molecular weight of 306.34 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylphenazin-5-ium;methyl sulfate is sourced from PubChem (CID 9285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).