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Details

Stereochemistry RACEMIC
Molecular Formula C13H16NO4.Na
Molecular Weight 273.2602
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of SODIUM (Z)-.ALPHA.-((3-METHOXY-1-METHYL-3-OXO-1-PROPENYL)AMINO)CYCLOHEXA-1,4-DIENE-1-ACETATE

SMILES

[Na+].COC(=O)\C=C(\C)NC(C([O-])=O)C1=CCC=CC1

InChI

InChIKey=XWVDGMIXJIIFTO-UOQXYWCXSA-M
InChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1/b9-8-;

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C13H16NO4
Molecular Weight 250.2704
Charge -1
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 1
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:53:23 GMT 2023
Edited
by admin
on Fri Dec 15 15:53:23 GMT 2023
Record UNII
0A416B83V2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SODIUM (Z)-.ALPHA.-((3-METHOXY-1-METHYL-3-OXO-1-PROPENYL)AMINO)CYCLOHEXA-1,4-DIENE-1-ACETATE
Systematic Name English
1,4-CYCLOHEXADIENE-1-ACETIC ACID, .ALPHA.-((3-METHOXY-1-METHYL-3-OXO-1-PROPENYL)AMINO)-, MONOSODIUM SALT, (Z)-
Common Name English
Code System Code Type Description
FDA UNII
0A416B83V2
Created by admin on Fri Dec 15 15:53:23 GMT 2023 , Edited by admin on Fri Dec 15 15:53:23 GMT 2023
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PUBCHEM
23710688
Created by admin on Fri Dec 15 15:53:23 GMT 2023 , Edited by admin on Fri Dec 15 15:53:23 GMT 2023
PRIMARY
CAS
93939-79-8
Created by admin on Fri Dec 15 15:53:23 GMT 2023 , Edited by admin on Fri Dec 15 15:53:23 GMT 2023
PRIMARY
ECHA (EC/EINECS)
300-369-0
Created by admin on Fri Dec 15 15:53:23 GMT 2023 , Edited by admin on Fri Dec 15 15:53:23 GMT 2023
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