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189822-91-1 | 2H-Tetrazolium, 2,3-bis(4-cyanophenyl)-5-phenyl-, chloride (1:1)
CAS No: 189822-91-1 Catalog No: AG002E1F MDL No:
Product Description
Catalog Number:
AG002E1F
Chemical Name:
2H-Tetrazolium, 2,3-bis(4-cyanophenyl)-5-phenyl-, chloride (1:1)
CAS Number:
189822-91-1
Molecular Formula:
C21H15ClN6
Molecular Weight:
386.8370
IUPAC Name:
4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-1-ium-2-yl]benzonitrile;chloride
InChI:
InChI=1S/C21H14N6.ClH/c22-14-16-6-10-19(11-7-16)26-24-21(18-4-2-1-3-5-18)25-27(26)20-12-8-17(15-23)9-13-20;/h1-13H,(H,24,25);1H
InChI Key:
VMRRTHJKYMPQOI-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)N1[NH2+]C(=NN1c1ccc(cc1)C#N)c1ccccc1.[Cl-]
Properties
Complexity:
632
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.105g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.843g/mol
Monoisotopic Mass:
386.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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