2-[2-butyl-7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbonylamino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanoate

Systemtic Name: 2-[2-butyl-7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbonylamino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanoate Openeye Name: 2-[2-butyl-7-[[4-[(E)-1-piperidyliminomethyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate CAS Name: 2-[2-butyl-7-[[oxo-[4-[(E)-1-piperidinyliminomethyl]phenyl]methyl]amino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate IUPAC Name: 2-[2-butyl-7-[[4-[(E)-piperidin-1-yliminomethyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate Traditional Name: 2-[2-butyl-7-[[4-[(E)-piperidinoiminomethyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate Formula: C28H36N4O3 MolecularWeight: 476.61044

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)C=NN4CCCCC4)CC(=O)[O-]

Isomeric SMILES

CCCC[N+]1(CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)/C=N/N4CCCCC4)CC(=O)[O-]

InChI

InChI=1S/C28H36N4O3/c1-2-3-16-32(21-27(33)34)17-13-23-11-12-26(18-25(23)20-32)30-28(35)24-9-7-22(8-10-24)19-29-31-14-5-4-6-15-31/h7-12,18-19H,2-6,13-17,20-21H2,1H3,(H-,30,33,34,35)/b29-19+