U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula C15H9F6O2.C13H30N
Molecular Weight 535.6052
Optical Activity NONE
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N,N-DIBUTYL-N-METHYL-1-BUTANAMINIUM 4,4'-(2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE)BIS(PHENOLATE)

SMILES

CCCC[N+](C)(CCCC)CCCC.OC1=CC=C(C=C1)C(C2=CC=C([O-])C=C2)(C(F)(F)F)C(F)(F)F

InChI

InChIKey=GMLULIOIUXDOJD-UHFFFAOYSA-M
InChI=1S/C15H10F6O2.C13H30N/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h1-8,22-23H;5-13H2,1-4H3/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula C15H9F6O2
Molecular Weight 335.2212
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

Molecular Formula C13H30N
Molecular Weight 200.384
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
3MEK9UMW19
Record Status Validated (UNII)
Record Version