WR-172435 MESYLATE

Details

Stereochemistry	RACEMIC
Molecular Formula	C30H34F6N2O.CH4O3S
Molecular Weight	648.7
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0
Stereo Comments	Assumed racemic

SHOW SMILES / InChI

Structure Search

SMILES

CS(O)(=O)=O.CCCCN(CCCC)CCC(O)C1=CC(=NC(=C1)C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F

InChI

InChIKey=CHBRZFKYIGRRNM-UHFFFAOYSA-N

InChI=1S/C30H34F6N2O.CH4O3S/c1-3-5-16-38(17-6-4-2)18-15-28(39)23-19-26(21-7-11-24(12-8-21)29(31,32)33)37-27(20-23)22-9-13-25(14-10-22)30(34,35)36;1-5(2,3)4/h7-14,19-20,28,39H,3-6,15-18H2,1-2H3;1H3,(H,2,3,4)

HIDE SMILES / InChI

Molecular Formula	C30H34F6N2O
Molecular Weight	552.5942
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Molecular Formula	CH4O3S
Molecular Weight	96.106
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:35:06 UTC 2023` Edited by `admin` on `Fri Dec 15 15:35:06 UTC 2023`
Record UNII	T4TUG0WR8V
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

WR-172435 MESYLATE

Code

English

3-DI-N-BUTYLAMINO-1-(2,6-BIS(4-TRIFLOUROMETHYLPHENYL)-4-PYRIDYL) PROPANOL METHANESULFONATE

Systematic Name

English

WR-172435 METHANESULFONATE

Code

English

WR-172435 MESILATE

Code

English

4-PYRIDINEMETHANOL, .ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-2,6-BIS(4-(TRIFLUOROMETHYL)PHENYL)-, MONOMETHANESULFONATE (SALT)

Systematic Name

English

4-PYRIDINEMETHANOL, .ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-2,6-BIS(4-(TRIFLUOROMETHYL)PHENYL)-, METHANESULFONATE (1:1)

Systematic Name

English

Code System Code Type Description

FDA UNII

T4TUG0WR8V

Created by admin on Fri Dec 15 15:35:06 UTC 2023 , Edited by admin on Fri Dec 15 15:35:06 UTC 2023

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CAS

68732-07-0

Created by admin on Fri Dec 15 15:35:06 UTC 2023 , Edited by admin on Fri Dec 15 15:35:06 UTC 2023

PRIMARY

EPA CompTox

DTXSID90988424

Created by admin on Fri Dec 15 15:35:06 UTC 2023 , Edited by admin on Fri Dec 15 15:35:06 UTC 2023

PRIMARY

PUBCHEM

3059721

Created by admin on Fri Dec 15 15:35:06 UTC 2023 , Edited by admin on Fri Dec 15 15:35:06 UTC 2023

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Related Record Type Details


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WR-172435

PARENT -> SALT/SOLVATE