9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate

C13H11BrN2O4S — CID 86671115

IUPAC9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate
SMILESC[n+]1cccc2ccc3ccc(Br)nc3c21.O=S(=O)([O-])O
InChIInChI=1S/C13H10BrN2.H2O4S/c1-16-8-2-3-10-5-4-9-6-7-11(14)15-12(9)13(10)16;1-5(2,3)4/h2-8H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyVYUCOGJOFRFGEI-UHFFFAOYSA-M
MW371.21 g/mol
LogP1.98
Rot. Bonds

About 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate

9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate (PubChem CID 86671115) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate
PubChem CID86671115
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate
SMILESC[n+]1cccc2ccc3ccc(Br)nc3c21.O=S(=O)([O-])O
InChIInChI=1S/C13H10BrN2.H2O4S/c1-16-8-2-3-10-5-4-9-6-7-11(14)15-12(9)13(10)16;1-5(2,3)4/h2-8H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyVYUCOGJOFRFGEI-UHFFFAOYSA-M
XLogP1.98
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate?
The IUPAC name of 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate (CID 86671115) is 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate.
What is the SMILES notation for 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate?
The canonical SMILES for 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate is C[n+]1cccc2ccc3ccc(Br)nc3c21.O=S(=O)([O-])O.
What is the InChIKey of 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate?
The InChIKey is VYUCOGJOFRFGEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10BrN2.H2O4S/c1-16-8-2-3-10-5-4-9-6-7-11(14)15-12(9)13(10)16;1-5(2,3)4/h2-8H,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate?
9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate has a molecular weight of 371.21 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-methyl-1,10-phenanthrolin-1-ium;hydrogen sulfate is sourced from PubChem (CID 86671115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).