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Details

Stereochemistry RACEMIC
Molecular Formula C11H14BrN2O3.Na
Molecular Weight 325.134
Optical Activity ( + / - )
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BUTALLYLONAL SODIUM

SMILES

[Na+].CCC(C)C1(CC(Br)=C)C(=O)NC(=O)[N-]C1=O

InChI

InChIKey=WITMQGCBPSZFPH-UHFFFAOYSA-M
InChI=1S/C11H15BrN2O3.Na/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16;/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula C11H15BrN2O3
Molecular Weight 303.152
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Molecular Formula Na
Molecular Weight 22.98976928
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

Substance Class Chemical
Record UNII
0T88779JJY
Record Status Validated (UNII)
Record Version