2-(4-tert-butylphenyl)-7-methyl-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium

Systemtic Name: 2-(4-tert-butylphenyl)-7-methyl-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium Openeye Name: 2-(4-tert-butylphenyl)-7-methyl-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium CAS Name: 2-(4-tert-butylphenyl)-7-methyl-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium IUPAC Name: 2-(4-tert-butylphenyl)-7-methyl-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium Traditional Name: 2-(4-tert-butylphenyl)-7-methyl-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium Formula: C25H25N4O2+ MolecularWeight: 413.4916

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(NN=C([NH+]=C2C=C1)C3=CC=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC2=C(NN=C([NH+]=C2C=C1)C3=CC=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H24N4O2/c1-16-5-14-22-21(15-16)23(17-8-12-20(13-9-17)29(30)31)27-28-24(26-22)18-6-10-19(11-7-18)25(2,3)4/h5-15,27H,1-4H3/p+1