3-[4-(4-nitrophenyl)carbonylpiperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

Systemtic Name: 3-[4-(4-nitrophenyl)carbonylpiperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 3-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 3-[4-[(4-nitrophenyl)-oxomethyl]-1-piperazinyl]-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 3-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 3-[4-(4-nitrobenzoyl)piperazino]-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C27H26N5O3+ MolecularWeight: 468.52704

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C([NH+]=C(C(=C2C1)C#N)N3CCN(CC3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5

Isomeric SMILES

C1CCC2=C([NH+]=C(C(=C2C1)C#N)N3CCN(CC3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C27H25N5O3/c28-18-24-22-8-4-5-9-23(22)25(19-6-2-1-3-7-19)29-26(24)30-14-16-31(17-15-30)27(33)20-10-12-21(13-11-20)32(34)35/h1-3,6-7,10-13H,4-5,8-9,14-17H2/p+1