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127739-89-3 | 2H-Tetrazolium, 3-(3-chlorophenyl)-5-phenyl-2-[2-(4-phenyl-1-piperazinyl)acetyl]-, chloride (1:1)
CAS No: 127739-89-3 Catalog No: AG000XCN MDL No:
Product Description
Catalog Number:
AG000XCN
Chemical Name:
2H-Tetrazolium, 3-(3-chlorophenyl)-5-phenyl-2-[2-(4-phenyl-1-piperazinyl)acetyl]-, chloride (1:1)
CAS Number:
127739-89-3
Molecular Formula:
C25H26Cl2N6O
Molecular Weight:
497.4195
IUPAC Name:
1-[3-(3-chlorophenyl)-5-phenyl-1H-tetrazol-1-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone;chloride
InChI:
InChI=1S/C25H25ClN6O.ClH/c26-21-10-7-13-23(18-21)31-27-25(20-8-3-1-4-9-20)28-32(31)24(33)19-29-14-16-30(17-15-29)22-11-5-2-6-12-22;/h1-13,18H,14-17,19H2,(H,27,28);1H
InChI Key:
PPAKEUGLKULEOT-UHFFFAOYSA-N
SMILES:
Clc1cccc(c1)N1N=C([NH2+]N1C(=O)CN1CCN(CC1)c1ccccc1)c1ccccc1.[Cl-]
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.155g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
497.424g/mol
Monoisotopic Mass:
496.155g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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