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 MIXED
Molecular Formula C25H40NO3.Br
Molecular Weight 482.494
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-OCTYLATROPINIUM BROMIDE

SMILES

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

InChI

InChIKey=DLZGOGBFEPLEJA-YYYJYMDPSA-M
InChI=1S/C25H40NO3.BrH/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20;/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3;1H/q+1;/p-1/t21-,22+,23+,24?,26?;

HIDE SMILES / InChI

Molecular Formula C25H39NO3
Molecular Weight 401.5821
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 3 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula BrH
Molecular Weight 80.912
Charge 0
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
84WU09WR1Z
Record Status Validated (UNII)
Record Version