(Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate; 1-phenyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-5H-2,3-benzodiazepin-4-one

Systemtic Name: (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate; 1-phenyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-5H-2,3-benzodiazepin-4-one Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 1-phenyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-5H-2,3-benzodiazepin-4-one CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 1-phenyl-3-[2-(1-pyrrolidin-1-iumyl)ethyl]-5H-2,3-benzodiazepin-4-one IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 1-phenyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-5H-2,3-benzodiazepin-4-one Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 1-phenyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-5H-2,3-benzodiazepin-4-one Formula: C25H27N3O5 MolecularWeight: 449.49898

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1CC[NH+](C1)CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C21H23N3O.C4H4O4/c25-20-16-18-10-4-5-11-19(18)21(17-8-2-1-3-9-17)22-24(20)15-14-23-12-6-7-13-23;5-3(6)1-2-4(7)8/h1-5,8-11H,6-7,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1-