[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]-bis(phenylmethyl)azanium

Systemtic Name: [(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]-bis(phenylmethyl)azanium Openeye Name: [(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]-dibenzyl-ammonium CAS Name: [(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]-bis(phenylmethyl)ammonium IUPAC Name: [(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]-dibenzylazanium Traditional Name: [(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]-dibenzyl-ammonium Formula: C27H27N2O3+ MolecularWeight: 427.51488

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2(C(=CC3=C(O2)C=CC(=C3)[N+](=O)[O-])C1)[NH+](CC4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

C1CC[C@@]2(C(=CC3=C(O2)C=CC(=C3)[N+](=O)[O-])C1)[NH+](CC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C27H26N2O3/c30-29(31)25-14-15-26-23(18-25)17-24-13-7-8-16-27(24,32-26)28(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-6,9-12,14-15,17-18H,7-8,13,16,19-20H2/p+1/t27-/m1/s1