Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C20H22N3BrCl | Cheminformatics

(Z,Z)-2-bromo-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

Molecular Formula : C20H22N3BrCl | Mutagenic : high | Tumorigenic : low | Reproductive Effective : none |

MolName : (Z,Z)-2-bromo-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine

MolecularFormula : C20H22N3BrCl

Smiles : Clc1ccc(C[NH+](CC2)CCN2/N=C\C(\Br)=C\c2ccccc2)cc1

InChI : InChI=1S/C20H21BrClN3/c21-19(14-17-4-2-1-3-5-17)15-23-25-12-10-24(11-13-25)16-18-6-8-20(22)9-7-18/h1-9,14-15H,10-13,16H2/p+1

InChIK : DUCTZLXAMMEEFV-UHFFFAOYSA-O

TotalMolweight : 419.773

Molweight : 419.773

MonoisotopicMass : 418.06856

CLogP : 2.1262

CLogS : -4.517

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 306.48

Relative PSA : 0.10653

PolarSurfaceArea : 20.04

Druglikeness : -1.3249

Mutagenic : high

Tumorigenic : low

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.72

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

Request More Details | (Z,Z)-2-bromo-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments