2D structurePubChem CID 62887
Identita
Cisatracurium
CAS 96946-41-7 · C53H72N2O12+2
01Identita
| Lazychem ID | LC-100832 |
|---|---|
| CAS RN | 96946-41-7 |
| PubChem CID | 62887 |
| Molecular formula | C53H72N2O12+2 |
| Molecular weight | 929.1 g/mol |
| IUPAC name | 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate |
| InChIKey | YXSLJKQTIDHPOT-LJCJQEJUSA-N |
02Struktura a stereochemie
2D structurePubChem CID 62887
| SMILES | C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C |
|---|---|
| InChI | Neuvedeno |
03Stereochemistry
The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres4Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction
Published same-connectivity configurations
3 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 73416102
2D structurePubChem CID 175693
Atracurium, (1R,2R,1'R,2'S)-(+/-)-
CAS not listed
YXSLJKQTIDHPOT-LGHDNDGLSA-N
4 defined, 0 unassigned centres
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Stav v Indii
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Názvy a vztahy
API a mateřské léčivo
Neuvedeno
Názvy a vztahy
- Cisatracurium cation
- Cisatracurium ion
- QX62KLI41N
- CHEBI:140621
- (1R,2R,1'R,2'R)-2,2'-(PENTANE-1,5-DIYLBIS(OXY(3-OXOPROPANE-3,1-DIYL)))BIS(1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINIUM)
- ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,2R,1'R,2'R)-
06Zdroje
- S01PubChem CID 62887
Structure and machine-readable chemical identifiers.