1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate

C14H18N2O6S — CID 138401709

IUPAC1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate
SMILESC/N=C(\[O-])Oc1cccc2ccc(C)[n+](C)c12.COS(=O)(=O)O
InChIInChI=1S/C13H14N2O2.CH4O4S/c1-9-7-8-10-5-4-6-11(12(10)15(9)3)17-13(16)14-2;1-5-6(2,3)4/h4-8H,1-3H3;1H3,(H,2,3,4)
InChIKeySWONLTVHCLUUOV-UHFFFAOYSA-N
MW342.37 g/mol
LogP0.13
Rot. Bonds2

About 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate

1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate (PubChem CID 138401709) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate
PubChem CID138401709
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate
SMILESC/N=C(\[O-])Oc1cccc2ccc(C)[n+](C)c12.COS(=O)(=O)O
InChIInChI=1S/C13H14N2O2.CH4O4S/c1-9-7-8-10-5-4-6-11(12(10)15(9)3)17-13(16)14-2;1-5-6(2,3)4/h4-8H,1-3H3;1H3,(H,2,3,4)
InChIKeySWONLTVHCLUUOV-UHFFFAOYSA-N
XLogP0.13
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate?
The IUPAC name of 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate (CID 138401709) is 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate.
What is the SMILES notation for 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate?
The canonical SMILES for 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate is C/N=C(\[O-])Oc1cccc2ccc(C)[n+](C)c12.COS(=O)(=O)O.
What is the InChIKey of 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate?
The InChIKey is SWONLTVHCLUUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.CH4O4S/c1-9-7-8-10-5-4-6-11(12(10)15(9)3)17-13(16)14-2;1-5-6(2,3)4/h4-8H,1-3H3;1H3,(H,2,3,4).
What are the key properties of 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate?
1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate has a molecular weight of 342.37 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylquinolin-1-ium-8-yl)oxy-N-methylmethanimidate;methyl hydrogen sulfate is sourced from PubChem (CID 138401709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).