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Chemistry

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Also known as: Cardio-spect, 103694-84-4, Copper(1+);1-isocyano-2-methoxy-2-methylpropane;tetrafluoroborate, Tetrakis (2-methoxyisobutylisonitrile) copper (i) tetrafluoroborate, Cardioite, Copper tetramibi tetrafluoroborate

Molecular Formula

C₂₄H₄₄BCuF₄N₄O₄

Molecular Weight

603.0 g/mol

InChI Key

WJRFSUVOHUMYAO-UHFFFAOYSA-N

FDA UNII

N6OU7HJ70P

Tetrakis (2-methoxyisobutylisocyanide) copper (I) tetrafluoroborate is a component of Cardiolite, a technetium Tc99m-based imaging agent used for assessing myocardial perfusion.

1 2D Structure

Copper TetraMIBI Tetrafluoroborate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

copper(1+);1-isocyano-2-methoxy-2-methylpropane;tetrafluoroborate

2.1.2 InChI

InChI=1S/4C6H11NO.BF4.Cu/c4*1-6(2,8-4)5-7-3;2-1(3,4)5;/h4*5H2,1-2,4H3;;/q;;;;-1;+1

2.1.3 InChI Key

WJRFSUVOHUMYAO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

[B-](F)(F)(F)F.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.[Cu+]

2.2 Other Identifiers

2.2.1 UNII

N6OU7HJ70P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Cardio-spect

2. 103694-84-4

3. Copper(1+);1-isocyano-2-methoxy-2-methylpropane;tetrafluoroborate

4. Tetrakis (2-methoxyisobutylisonitrile) Copper (i) Tetrafluoroborate

5. Cardioite

6. Copper Tetramibi Tetrafluoroborate

7. Cardiospect

8. Cardioite [who-dd]

9. N6ou7hj70p

10. Dtxsid601026679

11. Mfcd02092733

12. Db14106

13. Ft-0700047

14. Propane, 1-isocyano-2-methoxy-2-methyl-, Copper Complex

15. Tetrakis(1-isocyano-2-methoxy-2-methyl-propane)-copper(i) Tetrafluoroborate

16. Tetrakis(2-methoxyisobutylisocyanide)copper(i) Tetrafluoroborate [ii]

17. Tetrakis(2-methoxyisobutylisonitril)copper (i) Tetrafluoroborate

18. Tetrakis (2-methoxy Isobutyl Isonitrile) Copper (i) Tetrafluoroborate

19. Tetrakis (2-methoxyisobutylisonitrile) Copper (i) Tetrafluoroborate,98%

20. Copper(1+), Tetrakis(1-(isocyano-.kappa.c)-2-methoxy-2-methylpropane)-, (t-4)-, Tetrafluoroborate(1-)

2.4 Create Date

2015-11-11

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₄BCuF₄N₄O₄
Molecular Weight	603.0 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	602.268771 g/mol
Monoisotopic Mass	602.268771 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	128
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	6