Iobenguane Sulfate I 131

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Also known as:

Molecular Formula

C₁₆H₂₂I₂N₆O₄S-₂

Molecular Weight

640.3 g/mol

InChI Key

MJOQZTNKUVSATB-WQRYLXFSSA-L

1 2D Structure

Iobenguane Sulfate I 131

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 Formula	C₁₆H₂₂I₂N₆O₄S-₂
Molecular Weight	640.3 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	639.95350 g/mol
Monoisotopic Mass	639.95350 g/mol
Topological Polar Surface Area	217 Å²
Heavy Atom Count	29
Formal Charge	-2
Complexity	228
Isotope Atom Count	2
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4