Emetine, dihydrochloride
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CAS Number 316-42-7
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Catalog Number io-2306
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Classification Ethers
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Molecular Weight 553.6000
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SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl
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Emetine dihydrochloride is the dihydrochloride salt of emetine. It has a role as an antiprotozoal drug, an antiviral agent, an antineoplastic agent, an antimalarial, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It contains an emetine(2+).
| 1 | EMETINE DIHYDROCHLORIDE |
| 2 | Emetine hydrochloride |
| 3 | Emetine HCl |
| 4 | Emetine.2HCl |
| 5 | l-Emetine dihydrochloride |
| Molecular Formula | C29H42Cl2N2O4 |
|---|---|
| Canonical SMILES | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl |
| Isomeric SMILES | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl |
| Molecular Weight | 553.6000 |
| InChIKey | JROGBPMEKVAPEH-GXGBFOEMSA-N |
| InChI | InChI=1S/C29H40N2O4.2ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H/t18-,21-,24+,25-;;/m0../s1 |
| XLogP | 0.0000 |
| ExactMass | 552.2522 |
| MonoisotopicMass | 552.2522 |
| TPSA | 52.2000 |
| Complexity | 679.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 3 |
| HBondAcceptorCount | 6 |
| RotatableBondCount | 7 |
| HeavyAtomCount | 37 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 4 |
| DefinedAtomStereoCount | 4 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 3 |
| PatentCount | 3099 |
| PatentFamilyCount | 1024 |
| LiteratureCount | 1760 |
