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Details

Stereochemistry ACHIRAL
Molecular Formula C24H20N5O5S.K
Molecular Weight 529.609
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of NEBENTAN POTASSIUM

SMILES

[K+].COC1=CC=CC=C1OC2=C(OC)N=C(N=C2[N-]S(=O)(=O)\C=C\C3=CC=CC=C3)C4=NC=CC=N4

InChI

InChIKey=WOPWEXSDEXIRNG-ZUQRMPMESA-N
InChI=1S/C24H20N5O5S.K/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22;/h3-16H,1-2H3;/q-1;+1/b16-13+;

HIDE SMILES / InChI

Molecular Formula C24H21N5O5S
Molecular Weight 491.519
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula K
Molecular Weight 39.0983
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

Substance Class Chemical
Record UNII
OK6K3MDZ98
Record Status Validated (UNII)
Record Version