4-cyanobenzoate; 10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium

Systemtic Name: 4-cyanobenzoate; 10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium Openeye Name: 4-cyanobenzoate; 10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium CAS Name: 4-cyanobenzoate; 10-methyl-9-(10-methyl-9-acridin-10-iumyl)acridin-10-ium IUPAC Name: 4-cyanobenzoate; 10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium Traditional Name: 4-cyanobenzoate; 10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium Formula: C44H30N4O4 MolecularWeight: 678.7334

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C4=C5C=CC=CC5=[N+](C6=CC=CC=C64)C.C1=CC(=CC=C1C#N)C(=O)[O-].C1=CC(=CC=C1C#N)C(=O)[O-]

Isomeric SMILES

C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C4=C5C=CC=CC5=[N+](C6=CC=CC=C64)C.C1=CC(=CC=C1C#N)C(=O)[O-].C1=CC(=CC=C1C#N)C(=O)[O-]

InChI

InChI=1S/C28H22N2.2C8H5NO2/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28;2*9-5-6-1-3-7(4-2-6)8(10)11/h3-18H,1-2H3;2*1-4H,(H,10,11)/q+2;;/p-2