U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C19H28N2O3.H2O4S
Molecular Weight 430.516
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AL-1612 MONOSULPHATE

SMILES

OS(O)(=O)=O.CCC1=C(C)NC2=C1C(=O)C(CN3CCC4(CC3)OCCO4)CC2

InChI

InChIKey=XIOFDUIWDPOVBA-UHFFFAOYSA-N
InChI=1S/C19H28N2O3.H2O4S/c1-3-15-13(2)20-16-5-4-14(18(22)17(15)16)12-21-8-6-19(7-9-21)23-10-11-24-19;1-5(2,3)4/h14,20H,3-12H2,1-2H3;(H2,1,2,3,4)

HIDE SMILES / InChI

Molecular Formula H2O4S
Molecular Weight 98.078
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C19H28N2O3
Molecular Weight 332.4372
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 07:44:08 GMT 2023
Edited
by admin
on Sat Dec 16 07:44:08 GMT 2023
Record UNII
2H4494TB3B
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AL-1612 MONOSULPHATE
Common Name English
4H-INDOL-4-ONE, 5-(1,4-DIOXA-8-AZASPIRO(4.5)DEC-8-YLMETHYL)-3-ETHYL-1,5,6,7-TETRAHYDRO-2-METHYL-, SULFATE (1:1)
Systematic Name English
3-ETHYL-6,7-DIHYDRO-2-METHYL-5-(4,4-ETHYLENEDIOXYPIPERIDINOMETHYL)-INDOLE-4(5H)-ONE MONOSULFATE
Systematic Name English
Code System Code Type Description
CAS
38821-47-5
Created by admin on Sat Dec 16 07:44:08 GMT 2023 , Edited by admin on Sat Dec 16 07:44:08 GMT 2023
PRIMARY
PUBCHEM
121488136
Created by admin on Sat Dec 16 07:44:08 GMT 2023 , Edited by admin on Sat Dec 16 07:44:08 GMT 2023
PRIMARY
FDA UNII
2H4494TB3B
Created by admin on Sat Dec 16 07:44:08 GMT 2023 , Edited by admin on Sat Dec 16 07:44:08 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE