4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium

Systemtic Name: 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium Openeye Name: 4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-2,2-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium CAS Name: 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium IUPAC Name: 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium Traditional Name: 4-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-2,2-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium Formula: C21H25N2O2+ MolecularWeight: 337.4354

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=[NH+]C2=CC=CC=C2N1)C=CC3=CC(=C(C=C3)OC)OC)C

Isomeric SMILES

CC1(CC(=[NH+]C2=CC=CC=C2N1)/C=C/C3=CC(=C(C=C3)OC)OC)C

InChI

InChI=1S/C21H24N2O2/c1-21(2)14-16(22-17-7-5-6-8-18(17)23-21)11-9-15-10-12-19(24-3)20(13-15)25-4/h5-13,23H,14H2,1-4H3/p+1/b11-9+