4-[2-(azepan-1-ium-1-yl)ethyl]-N-[(4-nitrophenyl)methyl]aniline

Systemtic Name: 4-[2-(azepan-1-ium-1-yl)ethyl]-N-[(4-nitrophenyl)methyl]aniline Openeye Name: 4-[2-(azepan-1-ium-1-yl)ethyl]-N-[(4-nitrophenyl)methyl]aniline CAS Name: 4-[2-(1-azepan-1-iumyl)ethyl]-N-[(4-nitrophenyl)methyl]aniline IUPAC Name: 4-[2-(azepan-1-ium-1-yl)ethyl]-N-[(4-nitrophenyl)methyl]aniline Traditional Name: [4-[2-(azepan-1-ium-1-yl)ethyl]phenyl]-(4-nitrobenzyl)amine Formula: C21H28N3O2+ MolecularWeight: 354.46592

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCC2=CC=C(C=C2)NCC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CCC2=CC=C(C=C2)NCC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O2/c25-24(26)21-11-7-19(8-12-21)17-22-20-9-5-18(6-10-20)13-16-23-14-3-1-2-4-15-23/h5-12,22H,1-4,13-17H2/p+1