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116385-96-7 | Phosphonium, [2-[(3-nitrophenyl)amino]-2-oxoethyl]triphenyl-, bromide (1:1)
CAS No: 116385-96-7 Catalog No: AG000CCY MDL No:
Product Description
Catalog Number:
AG000CCY
Chemical Name:
Phosphonium, [2-[(3-nitrophenyl)amino]-2-oxoethyl]triphenyl-, bromide (1:1)
CAS Number:
116385-96-7
Molecular Formula:
C26H22BrN2O3P
Molecular Weight:
521.3422
IUPAC Name:
[2-(3-nitroanilino)-2-oxoethyl]-triphenylphosphanium;bromide
InChI:
InChI=1S/C26H21N2O3P.BrH/c29-26(27-21-11-10-12-22(19-21)28(30)31)20-32(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;/h1-19H,20H2;1H
InChI Key:
YYMNRSSSTNTYMD-UHFFFAOYSA-N
SMILES:
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1cccc(c1)[N+](=O)[O-].[Br-]
Properties
Complexity:
574
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
520.055g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
521.351g/mol
Monoisotopic Mass:
520.055g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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