Benzalkonium bromide
| Chemical identification | |
|---|---|
| Unique Identifier | RID00246 |
| CAS identifier | 91080-29-4 |
| PubChem identifier | 5978 |
| DSSTox identifier | DTXSID601041669 |
| Molecular weight | 824.972 g/mol |
| SMILES | O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC |
| InChI | InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 |
| InChIKey | InChIkey=OGWKCGZFUXNPDA-XQKSVPLYSA-N |
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
| Chemical classification | |
|---|---|
| Kingdom | Organic compounds |
| Superclass | Alkaloids and derivatives |
| Class | Vinca alkaloids |
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