2-[[[4-(1-adamantyl)-6-methyl-cyclohexa-2,4-dien-1-yl]amino]methyl]-4-nitro-isoindole-1,3-dione

Systemtic Name: 2-[[[4-(1-adamantyl)-6-methyl-cyclohexa-2,4-dien-1-yl]amino]methyl]-4-nitro-isoindole-1,3-dione Openeye Name: 2-[[[4-(1-adamantyl)-6-methyl-cyclohexa-2,4-dien-1-yl]amino]methyl]-4-nitro-isoindoline-1,3-dione CAS Name: 2-[[[4-(1-adamantyl)-6-methyl-1-cyclohexa-2,4-dienyl]amino]methyl]-4-nitroisoindole-1,3-dione IUPAC Name: 2-[[[4-(1-adamantyl)-6-methylcyclohexa-2,4-dien-1-yl]amino]methyl]-4-nitroisoindole-1,3-dione Traditional Name: 2-[[[4-(1-adamantyl)-6-methyl-cyclohexa-2,4-dien-1-yl]amino]methyl]-4-nitro-isoindoline-1,3-quinone Formula: C26H29N3O4 MolecularWeight: 447.52616

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Descriptors Computed from Structure

Canonical SMILES:

CC1C=C(C=CC1NCN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-])C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC1C=C(C=CC1NCN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-])C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C26H29N3O4/c1-15-7-19(26-11-16-8-17(12-26)10-18(9-16)13-26)5-6-21(15)27-14-28-24(30)20-3-2-4-22(29(32)33)23(20)25(28)31/h2-7,15-18,21,27H,8-14H2,1H3