Cisatracurium | SBID = 430 | Compound |
Structure
Molecular Properties
| Interactions: | 7 | ||
| PubChem TPSA/Å2: | 126.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 7.9 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 2.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 12.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 4.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C53H72N2O12+2 | ||
| M / g/mol: | 929.161 | ||
| Complexity: | 1390.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: drug, typical guest, aromatic
- Name: Cisatracurium
- Preferred Abbreviation: Cisatracurium
- 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
- CAS: 96946-41-7
- CID: 62887
- InChiKey: YXSLJKQTIDHPOT-LJCJQEJUSA-N
- 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/t42-,43-,54-,55-/m1/s1
- CanoSmiles: 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
- IsoSmiles: 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
