2-bromanyl-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]methyliminomethyl]-4-nitro-phenolate

Systemtic Name: 2-bromanyl-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]methyliminomethyl]-4-nitro-phenolate Openeye Name: 2-bromo-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]methyliminomethyl]-4-nitro-phenolate CAS Name: 2-bromo-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]methyliminomethyl]-4-nitrophenolate IUPAC Name: 2-bromo-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]methyliminomethyl]-4-nitrophenolate Traditional Name: 2-bromo-6-[[(3S,5R)-3,5-dimethyl-1-adamantyl]methyliminomethyl]-4-nitro-phenolate Formula: C20H24BrN2O3- MolecularWeight: 420.32016

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC3CC(C1)(CC(C3)(C2)CN=CC4=CC(=CC(=C4[O-])Br)[N+](=O)[O-])C

Isomeric SMILES

C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)CN=CC4=CC(=CC(=C4[O-])Br)[N+](=O)[O-])C

InChI

InChI=1S/C20H25BrN2O3/c1-18-5-13-6-19(2,9-18)11-20(7-13,10-18)12-22-8-14-3-15(23(25)26)4-16(21)17(14)24/h3-4,8,13,24H,5-7,9-12H2,1-2H3/p-1/t13?,18-,19+,20?