2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium

Systemtic Name: 2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium Openeye Name: 2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium CAS Name: 2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium IUPAC Name: 2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium Traditional Name: 2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-4H-1,3,4-benzotriazepin-1-ium Formula: C21H16ClN4O3+ MolecularWeight: 407.82974

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(NN=C([NH+]=C2C=C1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

COC1=CC2=C(NN=C([NH+]=C2C=C1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H15ClN4O3/c1-29-17-10-11-19-18(12-17)20(13-4-8-16(9-5-13)26(27)28)24-25-21(23-19)14-2-6-15(22)7-3-14/h2-12,24H,1H3/p+1