Compound Summary
Compound Information
Atracurium
Compound Name: | Atracurium |
Compound CID: | 47319 |
Synonyms: | Atracurium 64228-79-1 Atracurium Dibesylate 5-3-1-(3,4-dimethoxyphenyl)methyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-ylpropanoyloxypentyl 3-1-(3,4-dimethoxyphenyl)methyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-ylpropanoate CHEMBL1360 More... |
Iupac Name: | 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate |
InChI: | InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2 |
InChIKey: | YXSLJKQTIDHPOT-UHFFFAOYSA-N |
Canonical Smiles: | C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C |
Isomeric Smiles: | C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C |
Molecular Weight: | 929.1 |
Molecular Formula: | C53H72N2O12+2 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Atracurium
Molecular Weight: | 929.1 |
Molecular Formula: | C53H72N2O12+2 |
Hydrogen Bond Donor Count: | 0 |
Hydrogen Bond Acceptor Count: | 12 |
Rotatable Bond Count: | 26 |
Heavy Atom Count: | 67 |
Complexity: | 1390 |
Synonyms
Atracurium
| Atracurium | Atracurium |
|---|---|
Atracurium |
64228-79-1 |
Atracurium Dibesylate |
5-3-1-(3,4-dimethoxyphenyl)methyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-ylpropanoyloxypentyl 3-1-(3,4-dimethoxyphenyl)methyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-ylpropanoate |
CHEMBL1360 |
CHEBI:2914 |
2,2-{pentane-1,5-diylbisoxy(3-oxopropane-3,1-diyl)}bis1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium |
Atrcurium |
1-(3,4-dimethoxyphenyl)methyl-2-3-({5-(3-{1-(3,4-dimethoxyphenyl)methyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxypentyl}oxy)-3-oxopropyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium |
5-3-1-(3,4-dimethoxyphenyl)methyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ylpropanoyloxypentyl 3-1-(3,4-dimethoxyphenyl)methyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ylpropanoate |
UNII-2GQ1IRY63P |
BRN 1523633 |
C53H72N2O12 |
Prestwick1_000005 |
Prestwick2_000005 |
Prestwick3_000005 |
2GQ1IRY63P |
BSPBio_000009 |
SPBio_001930 |
BPBio1_000011 |
GTPL9537 |
SCHEMBL7773510 |
DTXSID9043726 |
BDBM92478 |
HMS2090I21 |
BCP07109 |
STL483416 |
Isoquinolinium, 1,2,3,4-tetrahydro-2,2-(1,5-pentanediylbis(oxy(3-oxo-3,1-propanediyl)))bis(1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-2-methyl-" |
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- |
AB00514743 |
FT-0765521 |
V1928 |
C07548 |
AB00514743-07 |
AB00514743_08 |
AB00514743_09 |
228A815 |
Q27098039 |
2,2-((Pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium)" |
Experimental Data
Atracurium
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 50 | umol/L | 13 | 20 | 58.33 | S | N2 | 34227219 | Active | ||||
| Caenorhabditis elegans | 500 | umol/L | 13 | 19 | 46.15 | S | N2 | 34227219 | Active | ||||
| Caenorhabditis elegans | 5 | umol/L | 13 | 15 | 15.39 | NS | N2 | 34227219 | Inactive |
Experimental Data Visualization
Atracurium
Statistics Data
Atracurium
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 58.33 | 1 | 3 |
Statistics Data Visualization
Atracurium
