(1R,3s,5S)-3-[2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy]-8,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-8-ium bromide

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H22NO3S2.Br
Molecular Weight	456.417
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (1R,3s,5S)-3-[2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy]-8,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-8-ium bromide

Structure Search

SMILES

[Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1C=C2)OC(=O)C(O)(C3=CC=CS3)C4=CC=CS4

InChI

InChIKey=XEHSFNAAROJFIZ-NCLQARKCSA-M

InChI=1S/C19H22NO3S2.BrH/c1-20(2)13-7-8-14(20)12-15(11-13)23-18(21)19(22,16-5-3-9-24-16)17-6-4-10-25-17;/h3-10,13-15,22H,11-12H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+;

HIDE SMILES / InChI

Molecular Formula	C19H22NO3S2
Molecular Weight	376.513
Charge	1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	Br
Molecular Weight	79.904
Charge	-1
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 `Wed Apr 02 17:27:00 GMT 2025` Edited by `admin` on `Wed Apr 02 17:27:00 GMT 2025`
Record UNII	UB4346VEA5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(1R,3s,5S)-3-[2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy]-8,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-8-ium bromide

Systematic Name

English

8-Azoniabicyclo[3.2.1]oct-6-ene, 3-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-8,8-dimethyl-, bromide (1:1), (3-endo)-

Preferred Name

English

8-Azoniabicyclo[3.2.1]oct-6-ene, 3-[(hydroxydi-2-thienylacetyl)oxy]-8,8-dimethyl-, bromide, endo-

Systematic Name

English

8-Azoniabicyclo[3.2.1]oct-6-ene, 3-[(hydroxydi-2-thienylacetyl)oxy]-8,8-dimethyl-, bromide, (3-endo)-

Systematic Name

English

Code System Code Type Description

FDA UNII

UB4346VEA5

Created by admin on Wed Apr 02 17:27:00 GMT 2025 , Edited by admin on Wed Apr 02 17:27:00 GMT 2025

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CAS

136310-95-7

Created by admin on Wed Apr 02 17:27:00 GMT 2025 , Edited by admin on Wed Apr 02 17:27:00 GMT 2025

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