4-[2-(4-Acetamidophenyl)ethenyl]-1-methylquinolin-1-ium methyl sulfate

Formula:CH3O4S.C20H19N2O CAS:100023-32-3 ChemrytIQ

PropertyValue
Casrn100023-32-3
MolName4-[2-(4-Acetamidophenyl)ethenyl]-1-methylquinolin-1-ium methyl sulfate
MolecularFormulaCH3O4S.C20H19N2O
SmilesCC(Nc1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1)=O.COS([O-])(=O)=O
InChIInChI=1S/C20H18N2O.CH4O4S/c1-15(23)21-18-11-8-16(9-12-18)7-10-17-13-14-22(2)20-6-4-3-5-19(17)20;1-5-6(2,3)4/h3-14H,1-2H3;1H3,(H,2,3,4)
InChIKDWIXBKNYEWUHAI-UHFFFAOYSA-N
CanonicalSyTyLFya658a86bdc3ed0b
TotalMolweight414.481
Molweight303.384
MonoisotopicMass303.149738
CLogP-0.0373
CLogS-4.463
H Acceptors3
H Donors1
TotalSurfaceArea245.15
Relative PSA0.1112
PolarSurfaceArea32.98
Druglikeness0.7545
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.6087
Molecula Flexibility0.33047
Molecular Complexity0.76657
Fragments2
Non HAtoms23
NonCHAtoms3
Electronegative Atoms3
Rotatable Bond3
Rings Closures3
Small Rings3
Aromatic Rings3
Aromatic Atoms16
Sp3Atoms2
Symmetricatoms2
Amides1
Aromatic Nitrogens1
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
100005-44-5highnonelowC7H5O2ClS188.634-11.771 ChemrytIQ
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136 ChemrytIQ
100002-29-7nonenonenoneC12H18N2O3238.2862.8956 ChemrytIQ
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176 ChemrytIQ
100-02-7nonenonenoneC6H5NO3139.11-7.5665 ChemrytIQ
100-22-1highhighnoneC10H16N2164.2510.40939 ChemrytIQ
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051 ChemrytIQ
1000304-40-4nonenonenoneC11H17NO179.2622.2651 ChemrytIQ
100005-68-3nonenonenoneC13H12O4232.234-4.9451 ChemrytIQ
100-47-0highnonehighC7H5N103.124-6.0498 ChemrytIQ
100-55-0nonenonenoneC6H7NO109.128-1.9045 ChemrytIQ
1000-84-6nonenonehighC4H9NO87.1215-6.3779 ChemrytIQ
1000303-67-2nonenonenoneC6H8N2O124.1432.717 ChemrytIQ
100017-22-9highhighhighC5H8O2100.117-8.1063 ChemrytIQ
100-92-5nonenonenoneC11H17N163.2631.1672 ChemrytIQ
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797 ChemrytIQ
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638 ChemrytIQ
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1 ChemrytIQ
100-93-6highhighhighC19H18N2O2S338.43-12.848 ChemrytIQ
1000-57-3highnonelowC6H16SSn238.969-7.4261 ChemrytIQ
100004-95-3nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354 ChemrytIQ
100010-21-7nonenonenoneC14H21NO219.327-4.2999 ChemrytIQ
10-00-4nonenonenoneC28H34O8498.57-4.8409 ChemrytIQ
100-76-5nonenonehighC7H13N111.1873.5517 ChemrytIQ
1000068-23-4nonelownoneC14H18NO5B291.11-44.603 ChemrytIQ
100007-54-3nonenonenoneC28H30O13574.533-1.9839 ChemrytIQ
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761 ChemrytIQ
100005-79-6nonenonenoneC12H9NS199.276-2.6106 ChemrytIQ
100-94-7nonenonenoneCl.C16H20N226.342-1.9788 ChemrytIQ
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994 ChemrytIQ
100-45-8nonenonehighC7H9N107.155-10.018 ChemrytIQ
1000-41-5nonenonelowC10H18O154.252-9.05 ChemrytIQ
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651 ChemrytIQ
1000-50-6nonenonehighC6H15ClSi150.724-84.768 ChemrytIQ
1000000-13-4highhighhighC21H28O12472.441-0.17986 ChemrytIQ
100-01-6nonenonenoneC6H6N2O2138.126-7.2389 ChemrytIQ
100004-79-3nonenonenoneC13H11NO2213.235-1.5864 ChemrytIQ
100-17-4nonenonenoneC7H7NO3153.137-7.2945 ChemrytIQ
100-54-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
100004-81-7nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866 ChemrytIQ
100-81-2nonenonenoneC8H11N121.182-2.1005 ChemrytIQ
100-06-1nonenonenoneC9H10O2150.176-1.6836 ChemrytIQ
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883 ChemrytIQ
10-18-2004nonenonenoneC6H8OS2160.261-3.1913 ChemrytIQ
100-18-5nonenonenoneC12H18162.275-2.5088 ChemrytIQ
10-31-2001nonenonenoneC21H28NO6P421.428-10.542 ChemrytIQ
100016-58-8nonehighnoneC19H19NO5341.3621.8385 ChemrytIQ
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943 ChemrytIQ
1000269-66-8nonenonenoneC12H20N4220.3190.5423 ChemrytIQ
10002-97-8nonenonenoneC18H30O2278.4340.24997 ChemrytIQ
1000-44-8highhighlowC7H7Cl126.586-8.5908 ChemrytIQ
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861 ChemrytIQ
100004-54-4nonehighnoneC4H8Te183.708-3.9699 ChemrytIQ
100-97-0highhighhighC6H12N4140.1891.5849 ChemrytIQ
100-51-6highhighhighC7H8O108.14-2.2456 ChemrytIQ
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509 ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
100-85-6nonenonenoneHO.C10H16N150.244-2.6575 ChemrytIQ