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68893-91-4

68893-91-4 | 5-[(e)-{4-[benzyl(methyl)amino]phenyl}diazenyl]-1,4-dimethyl-4,5-dihydro-1h-1,2,4-triazol-1-ium bromide

CAS No: 68893-91-4 Catalog No: AG006FYI MDL No:

Product Description

Catalog Number:
AG006FYI
Chemical Name:
5-[(e)-{4-[benzyl(methyl)amino]phenyl}diazenyl]-1,4-dimethyl-4,5-dihydro-1h-1,2,4-triazol-1-ium bromide
CAS Number:
68893-91-4
Molecular Formula:
C18H23BrN6
Molecular Weight:
403.3194
IUPAC Name:
N-benzyl-4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-5-yl)diazenyl]-N-methylaniline;bromide
InChI:
InChI=1S/C18H22N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14,18H,13H2,1-3H3;1H
InChI Key:
GHENLFTVASFMFP-UHFFFAOYSA-N
SMILES:
CN1C=N[NH+](C1/N=N/c1ccc(cc1)N(Cc1ccccc1)C)C.[Br-]

Properties

Complexity:
437  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.117g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
403.328g/mol
Monoisotopic Mass:
402.117g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
48A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0

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