1-butyl-3-[4-(phenylcarbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

Systemtic Name: 1-butyl-3-[4-(phenylcarbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 3-(4-benzoylpiperazin-1-yl)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 3-(4-benzoyl-1-piperazinyl)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 3-(4-benzoylpiperazin-1-yl)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 3-(4-benzoylpiperazino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C25H31N4O+ MolecularWeight: 403.53984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C2CCCCC2=C(C(=[NH+]1)N3CCN(CC3)C(=O)C4=CC=CC=C4)C#N

Isomeric SMILES

CCCCC1=C2CCCCC2=C(C(=[NH+]1)N3CCN(CC3)C(=O)C4=CC=CC=C4)C#N

InChI

InChI=1S/C25H30N4O/c1-2-3-13-23-21-12-8-7-11-20(21)22(18-26)24(27-23)28-14-16-29(17-15-28)25(30)19-9-5-4-6-10-19/h4-6,9-10H,2-3,7-8,11-17H2,1H3/p+1