4-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]-2H-phthalazin-1-one

Systemtic Name: 4-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]-2H-phthalazin-1-one Openeye Name: 4-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]-2H-phthalazin-1-one CAS Name: 4-[4-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-nitrophenyl]-2H-phthalazin-1-one IUPAC Name: 4-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]-2H-phthalazin-1-one Traditional Name: 4-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]-2H-phthalazin-1-one Formula: C20H22N5O4+ MolecularWeight: 396.41978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCO)C2=C(C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCO)C2=C(C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O4/c26-12-11-23-7-9-24(10-8-23)17-6-5-14(13-18(17)25(28)29)19-15-3-1-2-4-16(15)20(27)22-21-19/h1-6,13,26H,7-12H2,(H,22,27)/p+1