2-(3-oxidanylidene-4-phenethyl-7-piperazin-1-ylcarbonyl-4-pyridin-4-yl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl)ethanoate

Systemtic Name: 2-(3-oxidanylidene-4-phenethyl-7-piperazin-1-ylcarbonyl-4-pyridin-4-yl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl)ethanoate Openeye Name: 2-[3-oxo-4-phenethyl-7-(piperazine-1-carbonyl)-4-(4-pyridyl)-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]acetate CAS Name: 2-[3-oxo-7-[oxo(1-piperazinyl)methyl]-4-phenethyl-4-pyridin-4-yl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]acetate IUPAC Name: 2-[3-oxo-4-phenethyl-7-(piperazine-1-carbonyl)-4-pyridin-4-yl-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]acetate Traditional Name: 2-[3-keto-4-phenethyl-7-(piperazine-1-carbonyl)-4-(4-pyridyl)-2,5-dihydro-1H-1,4-benzodiazepin-4-ium-2-yl]acetate Formula: C29H31N5O4 MolecularWeight: 513.58754

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C(=O)C2=CC3=C(C=C2)NC(C(=O)[N+](C3)(CCC4=CC=CC=C4)C5=CC=NC=C5)CC(=O)[O-]

Isomeric SMILES

C1CN(CCN1)C(=O)C2=CC3=C(C=C2)NC(C(=O)[N+](C3)(CCC4=CC=CC=C4)C5=CC=NC=C5)CC(=O)[O-]

InChI

InChI=1S/C29H31N5O4/c35-27(36)19-26-29(38)34(24-8-11-30-12-9-24,17-10-21-4-2-1-3-5-21)20-23-18-22(6-7-25(23)32-26)28(37)33-15-13-31-14-16-33/h1-9,11-12,18,26,31H,10,13-17,19-20H2,(H-,32,35,36,37)