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
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766 ChemrytIQ
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1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121 ChemrytIQ
1000160-75-7nonenonelowC14H17O2BS260.164-20.35 ChemrytIQ
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218 ChemrytIQ
10-18-2004nonenonenoneC6H8OS2160.261-3.1913 ChemrytIQ
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989 ChemrytIQ
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1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141 ChemrytIQ
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075 ChemrytIQ
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651 ChemrytIQ
10003-69-7nonenonenoneC10H14O8S4390.4770.2775 ChemrytIQ
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664 ChemrytIQ
1000-57-3highnonelowC6H16SSn238.969-7.4261 ChemrytIQ
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078 ChemrytIQ
100004-94-2nonenonenoneC13H11NO2213.235-1.5864 ChemrytIQ
100005-12-7nonenonelowC11H10NCl191.662.2675 ChemrytIQ
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137 ChemrytIQ
100-18-5nonenonenoneC12H18162.275-2.5088 ChemrytIQ
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6 ChemrytIQ
100-83-4highnonelowC7H6O2122.123-4.1407 ChemrytIQ
100031-92-3nonenonehighC10H30OSi4278.691-53.619 ChemrytIQ
100-49-2nonenonenoneC7H14O114.187-9.3679 ChemrytIQ
100004-79-3nonenonenoneC13H11NO2213.235-1.5864 ChemrytIQ
10001-51-1nonenonenoneC9H18N2O170.2555.9677 ChemrytIQ
100016-58-8nonehighnoneC19H19NO5341.3621.8385 ChemrytIQ
1000-30-2nonenonehighC9H16O140.225-7.4662 ChemrytIQ
100004-92-0nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
100-15-2nonehighnoneC7H8N2O2152.153-5.7806 ChemrytIQ
100-06-1nonenonenoneC9H10O2150.176-1.6836 ChemrytIQ
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856 ChemrytIQ
100011-00-5nonenonenoneC15H24O2236.354-18.044 ChemrytIQ
100-07-2highhighlowC8H7O2Cl170.595-10.49 ChemrytIQ
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167 ChemrytIQ
100-86-7nonenonenoneC10H14O150.22-2.4187 ChemrytIQ
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411 ChemrytIQ
100020-95-9highnonelowC12H17OCl212.719-11.962 ChemrytIQ
100-27-6lownonenoneC8H9NO3167.163-9.2735 ChemrytIQ
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574 ChemrytIQ
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
100-41-4highhighhighC8H10106.167-2.68 ChemrytIQ
1000018-07-4nonenonenoneC14H13N3O239.2771.9531 ChemrytIQ
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371 ChemrytIQ
1000269-65-7nonenonenoneC12H19N3205.3040.25629 ChemrytIQ
100-74-3highnonehighC6H13NO115.1753.7593 ChemrytIQ
100-28-7highlowlowC7H4N2O3164.12-21.552 ChemrytIQ
100-63-0highhighnoneC6H8N2108.144-4.3224 ChemrytIQ
1000-83-5lowhighhighC2H6N2OS106.149-2.264 ChemrytIQ
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952 ChemrytIQ
100-93-6highhighhighC19H18N2O2S338.43-12.848 ChemrytIQ
1000339-33-2nonenonenoneC10H11NClF199.6550.76 ChemrytIQ
100-38-9nonenonehighC6H15NS133.2580.17671 ChemrytIQ
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322 ChemrytIQ
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858 ChemrytIQ