[2-[(4S)-4-methyl-2-oxidanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxidanylidene-ethyl] 4-(piperidin-1-ium-1-ylmethyl)benzoate

Systemtic Name: [2-[(4S)-4-methyl-2-oxidanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxidanylidene-ethyl] 4-(piperidin-1-ium-1-ylmethyl)benzoate Openeye Name: [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxo-ethyl] 4-(piperidin-1-ium-1-ylmethyl)benzoate CAS Name: 4-(1-piperidin-1-iumylmethyl)benzoic acid [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] ester IUPAC Name: [2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 4-(piperidin-1-ium-1-ylmethyl)benzoate Traditional Name: 4-(piperidin-1-ium-1-ylmethyl)benzoic acid [2-keto-2-[(4S)-2-keto-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl] ester Formula: C25H30N3O4+ MolecularWeight: 436.5234

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CC(=O)NC2=CC=CC=C2N1C(=O)COC(=O)C3=CC=C(C=C3)C[NH+]4CCCCC4

Isomeric SMILES

C[C@H]1CC(=O)NC2=CC=CC=C2N1C(=O)COC(=O)C3=CC=C(C=C3)C[NH+]4CCCCC4

InChI

InChI=1S/C25H29N3O4/c1-18-15-23(29)26-21-7-3-4-8-22(21)28(18)24(30)17-32-25(31)20-11-9-19(10-12-20)16-27-13-5-2-6-14-27/h3-4,7-12,18H,2,5-6,13-17H2,1H3,(H,26,29)/p+1/t18-/m0/s1