1-{2-[Benzyl(cyclohexyl)amino]ethyl}-1-methylpiperidin-1-ium bromide

Formula:Br.C21H35N2 CAS:100028-43-1 ChemrytIQ

PropertyValue
Casrn100028-43-1
MolName1-{2-[Benzyl(cyclohexyl)amino]ethyl}-1-methylpiperidin-1-ium bromide
MolecularFormulaBr.C21H35N2
SmilesC[N+]1(CCN(Cc2ccccc2)C2CCCCC2)CCCCC1.[Br-]
InChIInChI=1S/C21H35N2.BrH/c1-23(16-9-4-10-17-23)18-15-22(21-13-7-3-8-14-21)19-20-11-5-2-6-12-20;/h2,5-6,11-12,21H,3-4,7-10,13-19H2,1H3;1H/q+1;/p-1
InChIKSZCBJZUSGAZCDH-UHFFFAOYSA-M
CanonicalSyTyLFy9a58487b1cdc39e9
TotalMolweight395.427
Molweight315.523
MonoisotopicMass315.280023
CLogP0.5703
CLogS-2.818
H Acceptors2
TotalSurfaceArea266.08
Relative PSA-0.015296
PolarSurfaceArea3.24
Druglikeness-2.5218
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsquart. ammonium
Shape Index0.52174
Molecula Flexibility0.56524
Molecular Complexity0.6593
Fragments2
Non HAtoms23
NonCHAtoms2
Electronegative Atoms2
Rotatable Bond6
Rings Closures3
Small Rings3
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms17
Symmetricatoms6
Amines2
AlkylAmines2
BasicNitrogens1
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885 ChemrytIQ
10001-30-6nonenonenoneC17H14O4282.294-0.8408 ChemrytIQ
100-63-0highhighnoneC6H8N2108.144-4.3224 ChemrytIQ
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249 ChemrytIQ
100004-92-0nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
1000018-07-4nonenonenoneC14H13N3O239.2771.9531 ChemrytIQ
1000269-65-7nonenonenoneC12H19N3205.3040.25629 ChemrytIQ
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6 ChemrytIQ
1000018-48-3nonenonenoneC12H15NO4S269.321.5148 ChemrytIQ
100-06-1nonenonenoneC9H10O2150.176-1.6836 ChemrytIQ
1000-57-3highnonelowC6H16SSn238.969-7.4261 ChemrytIQ
10000-42-7highhighlowC20H18N4O3362.388-5.7793 ChemrytIQ
10000-51-8nonenonenoneC14H15NO3245.2770.10503 ChemrytIQ
100-74-3highnonehighC6H13NO115.1753.7593 ChemrytIQ
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137 ChemrytIQ
100033-28-1lownonehighC6H9N7179.186-2.3035 ChemrytIQ
10000-20-1nonelowhighC12H32N2Si2260.572-64.51 ChemrytIQ
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81 ChemrytIQ
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282 ChemrytIQ
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311 ChemrytIQ
100020-34-6nonenonenoneC13H18S2238.418-0.23079 ChemrytIQ
1000-91-5nonenonehighC5H14OSi118.251-35.679 ChemrytIQ
100-17-4nonenonenoneC7H7NO3153.137-7.2945 ChemrytIQ
100010-99-9nonenonenoneC11H24O2188.31-23.185 ChemrytIQ
100-26-5nonenonenoneC7H5NO4167.12-1.5746 ChemrytIQ
100-62-9lownonenoneC7H7N105.14-1.1924 ChemrytIQ
1000000-13-4highhighhighC21H28O12472.441-0.17986 ChemrytIQ
100004-78-2nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
100-70-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
100010-21-7nonenonenoneC14H21NO219.327-4.2999 ChemrytIQ
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1 ChemrytIQ
100011-00-5nonenonenoneC15H24O2236.354-18.044 ChemrytIQ
1000-41-5nonenonelowC10H18O154.252-9.05 ChemrytIQ
100-53-8nonehighhighC7H8S124.207-6.3177 ChemrytIQ
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436 ChemrytIQ
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356 ChemrytIQ
1000-28-8nonenonenoneC6H3OF11300.067-44.343 ChemrytIQ
100-48-1nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
10001-51-1nonenonenoneC9H18N2O170.2555.9677 ChemrytIQ
100009-23-2nonenonehighC17H22226.362-9.7346 ChemrytIQ
1000-82-4lowhighhighC2H6N2O290.08160.41759 ChemrytIQ
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797 ChemrytIQ
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263 ChemrytIQ
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449 ChemrytIQ
1000-70-0nonelowhighC7H18N2Si2186.406-43.673 ChemrytIQ
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285 ChemrytIQ
10-35-5nonenonenoneC4H6O2BrF184.992-23.473 ChemrytIQ
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078 ChemrytIQ
1000284-35-4nonenonehighC16H24O4280.363-11.936 ChemrytIQ
100004-54-4nonehighnoneC4H8Te183.708-3.9699 ChemrytIQ
100009-92-5nonenonenoneC20H23NO4341.4064.6216 ChemrytIQ
100020-83-5nonenonelowC7H11O3B153.972-20.814 ChemrytIQ
100-09-4nonenonenoneC8H8O3152.149-1.597 ChemrytIQ
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121 ChemrytIQ
100-86-7nonenonenoneC10H14O150.22-2.4187 ChemrytIQ
10001-13-5nonenonehighC12H22N2O210.323.9217 ChemrytIQ
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988 ChemrytIQ
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874 ChemrytIQ
100017-22-9highhighhighC5H8O2100.117-8.1063 ChemrytIQ