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 C16H23NO3.ClH
Molecular Weight 313.82
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-SEC-BUTYL PENTYLONE HYDROCHLORIDE

SMILES

Cl.CCCC(NC(C)CC)C(=O)C1=CC2=C(OCO2)C=C1

InChI

InChIKey=YUUNTKWWQPPUNS-UHFFFAOYSA-N
InChI=1S/C16H23NO3.ClH/c1-4-6-13(17-11(3)5-2)16(18)12-7-8-14-15(9-12)20-10-19-14;/h7-9,11,13,17H,4-6,10H2,1-3H3;1H

HIDE SMILES / InChI

Molecular Formula C16H23NO3
Molecular Weight 277.3587
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
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
NJE5VQ5HUQ
Record Status Validated (UNII)
Record Version