disodium 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate

Systemtic Name: disodium 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate Openeye Name: disodium 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate CAS Name: disodium 3-[4-(3-carboxylato-1-adamantyl)phenyl]-1-adamantanecarboxylate IUPAC Name: disodium 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate Traditional Name: disodium 3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate Formula: C28H32Na2O4 MolecularWeight: 478.53082

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)C(=O)[O-])C4=CC=C(C=C4)C56CC7CC(C5)CC(C7)(C6)C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1C2CC3(CC1CC(C2)(C3)C(=O)[O-])C4=CC=C(C=C4)C56CC7CC(C5)CC(C7)(C6)C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C28H34O4.2Na/c29-23(30)27-11-17-5-18(12-27)8-25(7-17,15-27)21-1-2-22(4-3-21)26-9-19-6-20(10-26)14-28(13-19,16-26)24(31)32;;/h1-4,17-20H,5-16H2,(H,29,30)(H,31,32);;/q;2*+1/p-2