Product Name

  • Name

    N-benzyl-N-[(2E,4E)-5-(dibenzylamino)penta-2,4-dien-1-ylidene]phenylmethanaminium chloride

  • EINECS
  • CAS No. 63957-48-2
  • Density g/cm3
  • Solubility
  • Melting Point
  • Formula C33H33 N2 . Cl . 3/2 H2 O
  • Boiling Point °Cat760mmHg
  • Molecular Weight 520.16
  • Flash Point °C
  • Transport Information
  • Appearance
  • Safety Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Cl−.
  • Risk Codes
  • Molecular Structure Molecular Structure of 63957-48-2 (N-benzyl-N-[(2E,4E)-5-(dibenzylamino)penta-2,4-dien-1-ylidene]phenylmethanaminium chloride)
  • Hazard Symbols
  • Synonyms Benzenemethanaminium,N-[5-[bis(phenylmethyl)amino]-2,4-pentadienylidene]-N-(phenylmethyl)-,chloride, hydrate (2:3) (9CI)
  • PSA
  • LogP

Dibenzyl(5-dibenzylamino-2,4-pentadienylidene)ammonium chloride sesquihydrate Chemical Properties

Molecule structure of Dibenzyl(5-dibenzylamino-2,4-pentadienylidene)ammonium chloride sesquihydrate (CAS NO.63957-48-2):

IUPAC Name: Dibenzyl-[(2E,4E)-5-(dibenzylamino)penta-2,4-dienylidene]azanium chloride 
Molecular Weight: 493.08152 g/mol
Molecular Formula: C33H33ClN2
H-Bond Acceptor: 2
Rotatable Bond Count: 11
Exact Mass: 492.233227
MonoIsotopic Mass: 492.233227
Topological Polar Surface Area: 6.2
Heavy Atom Count: 36
Complexity: 542
Canonical SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C=CC=CC=[N+](CC3=CC=CC=C3)C4=CC=CC=C4.[Cl-]
Isomeric SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)/C=C/C=C/C=[N+](CC3=CC=CC=C3)C4=CC=CC=C4.
[Cl-]
InChI: InChI=1S/C33H33N2.ClH/c1-6-16-30(17-7-1)26-34(27-31-18-8-2-9-19-31)24-14-5-15-25-35(28-32-20-10-3-11-21-32)29-33-22-12-4-13-23-33;/h1-25H,26-29H2;1H/q+1;/p-1
InChIKey of Dibenzyl(5-dibenzylamino-2,4-pentadienylidene)ammonium chloride sesquihydrate (CAS NO.63957-48-2): BJCWIQWIQDDOBQ-UHFFFAOYSA-M

Dibenzyl(5-dibenzylamino-2,4-pentadienylidene)ammonium chloride sesquihydrate Toxicity Data With Reference

1.    

orl-mus LD50:500 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 12 (1969),806.
2.    

ipr-mus LD50:200 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 12 (1969),806.

Dibenzyl(5-dibenzylamino-2,4-pentadienylidene)ammonium chloride sesquihydrate Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Cl−.

Dibenzyl(5-dibenzylamino-2,4-pentadienylidene)ammonium chloride sesquihydrate Specification

 Dibenzyl(5-dibenzylamino-2,4-pentadienylidene)ammonium chloride sesquihydrate (CAS NO.63957-48-2) is also named as Ammonium, dibenzyl(5-dibenzylamino-2,4-pentadienylidene)-, chloride, sesquihydrate .

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