2-[[[2-methyl-5-(3-oxidanyl-1-adamantyl)phenyl]amino]methyl]-4-nitro-isoindole-1,3-dione

Systemtic Name: 2-[[[2-methyl-5-(3-oxidanyl-1-adamantyl)phenyl]amino]methyl]-4-nitro-isoindole-1,3-dione Openeye Name: 2-[[5-(3-hydroxy-1-adamantyl)-2-methyl-anilino]methyl]-4-nitro-isoindoline-1,3-dione CAS Name: 2-[[5-(3-hydroxy-1-adamantyl)-2-methylanilino]methyl]-4-nitroisoindole-1,3-dione IUPAC Name: 2-[[5-(3-hydroxy-1-adamantyl)-2-methylanilino]methyl]-4-nitroisoindole-1,3-dione Traditional Name: 2-[[5-(3-hydroxy-1-adamantyl)-2-methyl-anilino]methyl]-4-nitro-isoindoline-1,3-quinone Formula: C26H27N3O5 MolecularWeight: 461.50968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)O)NCN5C(=O)C6=C(C5=O)C(=CC=C6)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)O)NCN5C(=O)C6=C(C5=O)C(=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C26H27N3O5/c1-15-5-6-18(25-9-16-7-17(10-25)12-26(32,11-16)13-25)8-20(15)27-14-28-23(30)19-3-2-4-21(29(33)34)22(19)24(28)31/h2-6,8,16-17,27,32H,7,9-14H2,1H3