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Home > Nitro Compounds > 88553-20-2
88553-20-2 | Pyridinium, 1-[[5-cyano-6-[(4-nitrophenyl)thio]-3-pyridinyl]methyl]-
CAS No: 88553-20-2 Catalog No: AG004F0Q MDL No:
Product Description
Catalog Number:
AG004F0Q
Chemical Name:
Pyridinium, 1-[[5-cyano-6-[(4-nitrophenyl)thio]-3-pyridinyl]methyl]-
CAS Number:
88553-20-2
Molecular Formula:
C18H13N4O2S+
Molecular Weight:
349.3864
IUPAC Name:
2-(4-nitrophenyl)sulfanyl-5-(pyridin-1-ium-1-ylmethyl)pyridine-3-carbonitrile
InChI:
InChI=1S/C18H13N4O2S/c19-11-15-10-14(13-21-8-2-1-3-9-21)12-20-18(15)25-17-6-4-16(5-7-17)22(23)24/h1-10,12H,13H2/q+1
InChI Key:
YGYGHVXOFKZPHN-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cnc1Sc1ccc(cc1)[N+](=O)[O-])C[n+]1ccccc1
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.076g/mol
Formal Charge:
1
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.388g/mol
Monoisotopic Mass:
349.076g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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