6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate

C24H28FNO7S — CID 11005515

IUPAC6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(ccc[n+]4C)c3)c2)CCOCC1.COS(=O)(=O)[O-]
InChIInChI=1S/C23H25FNO3.CH4O4S/c1-25-9-3-4-18-12-17(5-6-22(18)25)16-28-21-14-19(13-20(24)15-21)23(26-2)7-10-27-11-8-23;1-5-6(2,3)4/h3-6,9,12-15H,7-8,10-11,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNYGOVQACNQUNIY-UHFFFAOYSA-M
MW493.55 g/mol
LogP3.13
Rot. Bonds6

About 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate

6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate (PubChem CID 11005515) has the molecular formula C24H28FNO7S and a molecular weight of 493.55 g/mol. Its IUPAC name is 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate.

Molecular Properties

Compound Name6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate
PubChem CID11005515
Molecular FormulaC24H28FNO7S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC Name6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(ccc[n+]4C)c3)c2)CCOCC1.COS(=O)(=O)[O-]
InChIInChI=1S/C23H25FNO3.CH4O4S/c1-25-9-3-4-18-12-17(5-6-22(18)25)16-28-21-14-19(13-20(24)15-21)23(26-2)7-10-27-11-8-23;1-5-6(2,3)4/h3-6,9,12-15H,7-8,10-11,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNYGOVQACNQUNIY-UHFFFAOYSA-M
XLogP3.13
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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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Related Compounds

[6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-yl]hydrazine
CID 67091055
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 14985922
4-methoxy-4-[4-(naphthalen-2-ylmethoxy)phenyl]oxane
CID 14985899
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinoxalin-2-one
CID 14985923
1-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
CID 18920194
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
CID 70120567
7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 52935975
3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 10275147
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione
CID 87336405
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(furan-2-yl)-1-methylurea
CID 10275962

Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate?
The IUPAC name of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate (CID 11005515) is 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate.
What is the SMILES notation for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate?
The canonical SMILES for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate is COC1(c2cc(F)cc(OCc3ccc4c(ccc[n+]4C)c3)c2)CCOCC1.COS(=O)(=O)[O-].
What is the InChIKey of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate?
The InChIKey is NYGOVQACNQUNIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25FNO3.CH4O4S/c1-25-9-3-4-18-12-17(5-6-22(18)25)16-28-21-14-19(13-20(24)15-21)23(26-2)7-10-27-11-8-23;1-5-6(2,3)4/h3-6,9,12-15H,7-8,10-11,16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate?
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate has a molecular weight of 493.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate is sourced from PubChem (CID 11005515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).