1-[3-nitro-4-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]phenyl]ethanone

Systemtic Name: 1-[3-nitro-4-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]phenyl]ethanone Openeye Name: 1-[3-nitro-4-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]phenyl]ethanone CAS Name: 1-[3-nitro-4-[[4-(1-pyrrolidin-1-iumylmethyl)phenyl]methylamino]phenyl]ethanone IUPAC Name: 1-[3-nitro-4-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]phenyl]ethanone Traditional Name: 1-[3-nitro-4-[[4-(pyrrolidin-1-ium-1-ylmethyl)benzyl]amino]phenyl]ethanone Formula: C20H24N3O3+ MolecularWeight: 354.42286

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C(C=C1)NCC2=CC=C(C=C2)C[NH+]3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C1=CC(=C(C=C1)NCC2=CC=C(C=C2)C[NH+]3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O3/c1-15(24)18-8-9-19(20(12-18)23(25)26)21-13-16-4-6-17(7-5-16)14-22-10-2-3-11-22/h4-9,12,21H,2-3,10-11,13-14H2,1H3/p+1