1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

2.1.2 InChI

InChI=1S/C16H36N.C7H11N3O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h5-16H2,1-4H3;4-5H,1-3H2,(H2,8,11)(H,13,14,15)/q+1;/p-1/t;4-,5+/m.1/s1

2.1.3 InChI Key

QPZBFPHXHQWBHR-SJGICDGZSA-M

2.2 Other Identifiers

2.2.1 UNII

VU2Q7FU87C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1-butanaminium, N,n,n-tributyl-, (1r,2s,5r)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo(3.2.1)oct-6-yl Sulfate (1:1)

2. 1192651-80-1

3. Tetrabutylammonium (1r,2s,5r)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl Sulfate

4. [(2s,5r)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] Sulfate;tetrabutylazanium

5. Vu2q7fu87c

6. Schembl14247992

7. Dtxsid301019578

8. [(1r,2s,5r)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] Sulfate;tetrabutylammonium

9. Cs-m3245

10. Akos032960266

11. Cs-14920

12. C12880

13. Tetrabutylammonium(1r,2s,5r)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-ylsulfate

14. N,n,n-tributyl-1-butanaminium ({[(2s,5r)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl]oxy}sulfonyl)oxidanide

2.4 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₄₆N₄O₆S
Molecular Weight	506.7 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	14
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	141
Heavy Atom Count	34
Formal Charge	0
Complexity	559
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 1192651-80-1

CAS 1192651-80-1

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