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2D Structure
Also known as:
Molecular Formula
C16H22I2N6O4S-2
Molecular Weight
640.3  g/mol
InChI Key
MJOQZTNKUVSATB-WQRYLXFSSA-L

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[(3-(123I)iodanylphenyl)methyl]guanidine;molecular hydrogen;sulfate
2.1.2 InChI
InChI=1S/2C8H10IN3.H2O4S.H2/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4;/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4);1H/p-2/i2*9-4;;
2.1.3 InChI Key
MJOQZTNKUVSATB-WQRYLXFSSA-L
2.1.4 Canonical SMILES
[HH].C1=CC(=CC(=C1)I)CN=C(N)N.C1=CC(=CC(=C1)I)CN=C(N)N.[O-]S(=O)(=O)[O-]
2.1.5 Isomeric SMILES
[HH].C1=CC(=CC(=C1)[123I])CN=C(N)N.C1=CC(=CC(=C1)[123I])CN=C(N)N.[O-]S(=O)(=O)[O-]
2.2 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 640.3 g/mol
Molecular Formula C16H22I2N6O4S-2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass639.95350 g/mol
Monoisotopic Mass639.95350 g/mol
Topological Polar Surface Area217 Ų
Heavy Atom Count29
Formal Charge-2
Complexity228
Isotope Atom Count2
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count4