7-ethoxy-5-(4-nitrophenyl)-2-pyridin-1-ium-3-yl-4H-1,3,4-benzotriazepine

Systemtic Name: 7-ethoxy-5-(4-nitrophenyl)-2-pyridin-1-ium-3-yl-4H-1,3,4-benzotriazepine Openeye Name: 7-ethoxy-5-(4-nitrophenyl)-2-pyridin-1-ium-3-yl-4H-1,3,4-benzotriazepine CAS Name: 7-ethoxy-5-(4-nitrophenyl)-2-(3-pyridin-1-iumyl)-4H-1,3,4-benzotriazepine IUPAC Name: 7-ethoxy-5-(4-nitrophenyl)-2-pyridin-1-ium-3-yl-4H-1,3,4-benzotriazepine Traditional Name: 7-ethoxy-5-(4-nitrophenyl)-2-pyridin-1-ium-3-yl-4H-1,3,4-benzotriazepine Formula: C21H18N5O3+ MolecularWeight: 388.39932

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(NN=C(N=C2C=C1)C3=C[NH+]=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CCOC1=CC2=C(NN=C(N=C2C=C1)C3=C[NH+]=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H17N5O3/c1-2-29-17-9-10-19-18(12-17)20(14-5-7-16(8-6-14)26(27)28)24-25-21(23-19)15-4-3-11-22-13-15/h3-13,24H,2H2,1H3/p+1