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42792-95-0 | Isoquinolinium, 2-methyl-5-nitro-, iodide (1:1)
CAS No: 42792-95-0 Catalog No: AG0071GA MDL No:
Product Description
Catalog Number:
AG0071GA
Chemical Name:
Isoquinolinium, 2-methyl-5-nitro-, iodide (1:1)
CAS Number:
42792-95-0
Molecular Formula:
C10H9IN2O2
Molecular Weight:
316.0951
IUPAC Name:
2-methyl-5-nitroisoquinolin-2-ium;iodide
InChI:
InChI=1S/C10H9N2O2.HI/c1-11-6-5-9-8(7-11)3-2-4-10(9)12(13)14;/h2-7H,1H3;1H/q+1;/p-1
InChI Key:
LXBLMRXHTPIXMF-UHFFFAOYSA-M
SMILES:
C[n+]1ccc2c(c1)cccc2[N+](=O)[O-].[I-]
NSC Number:
338046
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.971g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.098g/mol
Monoisotopic Mass:
315.971g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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