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113952-11-7 | 2H-Tetrazolium, 2,3-bis[4-(1-methylethyl)phenyl]-5-phenyl-, chloride (1:1)
CAS No: 113952-11-7 Catalog No: AG000A55 MDL No:
Product Description
Catalog Number:
AG000A55
Chemical Name:
2H-Tetrazolium, 2,3-bis[4-(1-methylethyl)phenyl]-5-phenyl-, chloride (1:1)
CAS Number:
113952-11-7
Molecular Formula:
C25H29ClN4
Molecular Weight:
420.9776
IUPAC Name:
5-phenyl-2,3-bis(4-propan-2-ylphenyl)-1H-tetrazol-1-ium;chloride
InChI:
InChI=1S/C25H28N4.ClH/c1-18(2)20-10-14-23(15-11-20)28-26-25(22-8-6-5-7-9-22)27-29(28)24-16-12-21(13-17-24)19(3)4;/h5-19H,1-4H3,(H,26,27);1H
InChI Key:
LWQTWWWFOHTSMQ-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)N1[NH2+]C(=NN1c1ccc(cc1)C(C)C)c1ccccc1)C.[Cl-]
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.208g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
420.985g/mol
Monoisotopic Mass:
420.208g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
35.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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