3-(4-pentanoylpiperazin-1-yl)-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

Systemtic Name: 3-(4-pentanoylpiperazin-1-yl)-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 3-(4-pentanoylpiperazin-1-yl)-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 3-[4-(1-oxopentyl)-1-piperazinyl]-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 3-(4-pentanoylpiperazin-1-yl)-1-phenyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 1-phenyl-3-(4-valerylpiperazino)-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C25H31N4O+ MolecularWeight: 403.53984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)N1CCN(CC1)C2=[NH+]C(=C3CCCCC3=C2C#N)C4=CC=CC=C4

Isomeric SMILES

CCCCC(=O)N1CCN(CC1)C2=[NH+]C(=C3CCCCC3=C2C#N)C4=CC=CC=C4

InChI

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