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127718-43-8 | 2H-Tetrazolium, 3-(4-chlorophenyl)-5-(2-hydroxyphenyl)-2-[2-(4-phenyl-1-piperazinyl)acetyl]-, chloride (1:1)
CAS No: 127718-43-8 Catalog No: AG000XCF MDL No:
Product Description
Catalog Number:
AG000XCF
Chemical Name:
2H-Tetrazolium, 3-(4-chlorophenyl)-5-(2-hydroxyphenyl)-2-[2-(4-phenyl-1-piperazinyl)acetyl]-, chloride (1:1)
CAS Number:
127718-43-8
Molecular Formula:
C25H26Cl2N6O2
Molecular Weight:
513.4189
IUPAC Name:
1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)-1H-tetrazol-1-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone;chloride
InChI:
InChI=1S/C25H25ClN6O2.ClH/c26-19-10-12-21(13-11-19)31-27-25(22-8-4-5-9-23(22)33)28-32(31)24(34)18-29-14-16-30(17-15-29)20-6-2-1-3-7-20;/h1-13,33H,14-18H2,(H,27,28);1H
InChI Key:
HFFRZPXSSQDVBG-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)N1N=C([NH2+]N1C(=O)CN1CCN(CC1)c1ccccc1)c1ccccc1O.[Cl-]
Properties
Complexity:
716
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
512.149g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
513.423g/mol
Monoisotopic Mass:
512.149g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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