1-butyl-3-[(phenylmethyl)amino]-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

Systemtic Name: 1-butyl-3-[(phenylmethyl)amino]-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Openeye Name: 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile CAS Name: 1-butyl-3-[(phenylmethyl)amino]-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile IUPAC Name: 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Traditional Name: 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile Formula: C21H26N3+ MolecularWeight: 320.45124

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C2CCCCC2=C(C(=[NH+]1)NCC3=CC=CC=C3)C#N

Isomeric SMILES

CCCCC1=C2CCCCC2=C(C(=[NH+]1)NCC3=CC=CC=C3)C#N

InChI

InChI=1S/C21H25N3/c1-2-3-13-20-18-12-8-7-11-17(18)19(14-22)21(24-20)23-15-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-13,15H2,1H3,(H,23,24)/p+1