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116423-70-2 | Pyridinium, 1-[2-[(2-amino-5-nitrophenyl)amino]-2-thioxoethyl]-, iodide (1:1)
CAS No: 116423-70-2 Catalog No: AG000CG8 MDL No:
Product Description
Catalog Number:
AG000CG8
Chemical Name:
Pyridinium, 1-[2-[(2-amino-5-nitrophenyl)amino]-2-thioxoethyl]-, iodide (1:1)
CAS Number:
116423-70-2
Molecular Formula:
C13H13IN4O2S
Molecular Weight:
416.2374
IUPAC Name:
N-(2-amino-5-nitrophenyl)-2-pyridin-1-ium-1-ylethanethioamide;iodide
InChI:
InChI=1S/C13H12N4O2S.HI/c14-11-5-4-10(17(18)19)8-12(11)15-13(20)9-16-6-2-1-3-7-16;/h1-8H,9,14H2;1H
InChI Key:
QAHBJXKCBLBJLB-UHFFFAOYSA-N
SMILES:
S=C(Nc1cc(ccc1N)[N+](=O)[O-])C[n+]1ccccc1.[I-]
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
415.98g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
416.237g/mol
Monoisotopic Mass:
415.98g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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