Technetium Tc 99M Exametazime

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2,2-dimethyl-3-[(3E)-3-oxidoiminobutan-2-yl]azanidylpropyl]-[(3E)-3-hydroxyiminobutan-2-yl]azanide;oxo(99Tc)technetium-99(3+)

2.1.2 InChI

InChI=1S/C13H26N4O2.O.Tc/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19;;/h9-10,18-19H,7-8H2,1-6H3;;/q-2;;+3/p-1/b16-11+,17-12+;;/i;;1+1

2.1.3 InChI Key

ZLRVWFDVJWKAIL-XMBPXVNGSA-M

2.1.4 Canonical SMILES

CC(C(=NO)C)[N-]CC(C)(C)C[N-]C(C)C(=N[O-])C.O=[Tc+3]

2.1.5 Isomeric SMILES

CC(/C(=N/O)/C)[N-]CC(C)(C)C[N-]C(C)/C(=N/[O-])/C.O=[99Tc+3]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 100504-35-6

2.3 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₅N₄O₃Tc
Molecular Weight	384.27 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	384.098915 g/mol
Monoisotopic Mass	384.098915 g/mol
Topological Polar Surface Area	87.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	348
Isotope Atom Count	1
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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