N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate

C14H18N2O6S — CID 138401716

IUPACN-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate
SMILESCC/N=C(\[O-])Oc1cccc2ccc[n+](C)c12.COS(=O)(=O)O
InChIInChI=1S/C13H14N2O2.CH4O4S/c1-3-14-13(16)17-11-8-4-6-10-7-5-9-15(2)12(10)11;1-5-6(2,3)4/h4-9H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyHEWOKLCMHMVRQS-UHFFFAOYSA-N
MW342.37 g/mol
LogP0.21
Rot. Bonds3

About N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate

N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate (PubChem CID 138401716) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate
PubChem CID138401716
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC NameN-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate
SMILESCC/N=C(\[O-])Oc1cccc2ccc[n+](C)c12.COS(=O)(=O)O
InChIInChI=1S/C13H14N2O2.CH4O4S/c1-3-14-13(16)17-11-8-4-6-10-7-5-9-15(2)12(10)11;1-5-6(2,3)4/h4-9H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyHEWOKLCMHMVRQS-UHFFFAOYSA-N
XLogP0.21
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.21
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 N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate?
The IUPAC name of N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate (CID 138401716) is N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate.
What is the SMILES notation for N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate?
The canonical SMILES for N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate is CC/N=C(\[O-])Oc1cccc2ccc[n+](C)c12.COS(=O)(=O)O.
What is the InChIKey of N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate?
The InChIKey is HEWOKLCMHMVRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.CH4O4S/c1-3-14-13(16)17-11-8-4-6-10-7-5-9-15(2)12(10)11;1-5-6(2,3)4/h4-9H,3H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate?
N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate has a molecular weight of 342.37 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(1-methylquinolin-1-ium-8-yl)oxymethanimidate;methyl hydrogen sulfate is sourced from PubChem (CID 138401716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).