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65647 22 5 | Cheminformatics

Chemical : 1-Methyl-1-[2-(5-oxo-1-phenyl-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)ethyl]piperidin-1-ium iodide

Casrn : 65647-22-5

MolName : 1-Methyl-1-[2-(5-oxo-1-phenyl-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl)ethyl]piperidin-1-ium iodide

MolecularFormula : I.C23H30N3O

Smiles : C[N+]1(CCN(CCN(c2ccccc2)c2c3cccc2)C3=O)CCCCC1.[I-]

InChI : InChI=1S/C23H30N3O.HI/c1-26(17-8-3-9-18-26)19-16-24-14-15-25(20-10-4-2-5-11-20)22-13-7-6-12-21(22)23(24)27;/h2,4-7,10-13H,3,8-9,14-19H2,1H3;1H/q+1;/p-1

InChIK : PEJRKNAREUQMFX-UHFFFAOYSA-M

CanonicalSyTyLFy : de4ee72c5c25a12d

TotalMolweight : 491.411

Molweight : 364.511

MonoisotopicMass : 364.238887

CLogP : 0.6583

CLogS : -3.575

H Acceptors : 4

TotalSurfaceArea : 286.35

Relative PSA : 0.043723

PolarSurfaceArea : 23.55

Druglikeness : 0.87237

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : quart. ammonium

Shape Index : 0.51852

Molecula Flexibility : 0.43233

Molecular Complexity : 0.81243

Fragments : 2

Non HAtoms : 27

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 4

Amides : 1

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-21-0highnonehighC8H6O4166.132-1.8442
1000-63-1nonenonehighC8H18O130.23-19.78
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-41-4highhighhighC8H10106.167-2.68
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-45-8nonenonehighC7H9N107.155-10.018
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000284-53-6nonenonehighC18H36O2284.482-15.583
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100020-83-5nonenonelowC7H11O3B153.972-20.814
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-57-2highlowlowC6H6OHg294.703-2.3891
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-22-1highhighnoneC10H16N2164.2510.40939
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-64-1highhighnoneC6H11NO113.159-6.4182
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-93-6highhighhighC19H18N2O2S338.43-12.848
10-00-4nonenonenoneC28H34O8498.57-4.8409
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-74-3highnonehighC6H13NO115.1753.7593
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-52-7highhighhighC7H6O106.124-4.225
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-73-2highnonenoneC6H8O2112.128-6.3422
100009-23-2nonenonehighC17H22226.362-9.7346
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-75-4highhighhighC5H10N2O114.147-0.86877