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2D Structure
Also known as: 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), 1192651-80-1, Tetrabutylammonium (1r,2s,5r)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate, [(2s,5r)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium, Vu2q7fu87c, Schembl14247992
Molecular Formula
C23H46N4O6S
Molecular Weight
506.7  g/mol
InChI Key
QPZBFPHXHQWBHR-SJGICDGZSA-M
FDA UNII
VU2Q7FU87C

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 Weight 506.7 g/mol
Molecular Formula C23H46N4O6S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area141
Heavy Atom Count34
Formal Charge0
Complexity559
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2