N-(phenylmethyl)-2-[(phenylmethyl)amino]-[1,2,4]triazino[3,2-a]isoquinolin-5-ium-3-carboxamide bromide

Systemtic Name: N-(phenylmethyl)-2-[(phenylmethyl)amino]-[1,2,4]triazino[3,2-a]isoquinolin-5-ium-3-carboxamide bromide Openeye Name: N-benzyl-2-(benzylamino)-[1,2,4]triazino[3,2-a]isoquinolin-5-ium-3-carboxamide bromide CAS Name: N-(phenylmethyl)-2-[(phenylmethyl)amino]-[1,2,4]triazino[3,2-a]isoquinolin-5-ium-3-carboxamide bromide IUPAC Name: N-benzyl-2-(benzylamino)-[1,2,4]triazino[3,2-a]isoquinolin-5-ium-3-carboxamide bromide Traditional Name: N-benzyl-2-(benzylamino)-[1,2,4]triazin[3,2-a]isoquinolin-5-ium-3-carboxamide bromide Formula: C26H22BrN5O MolecularWeight: 500.38978

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(N=[N+]3C=CC4=CC=CC=C4C3=N2)C(=O)NCC5=CC=CC=C5.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(N=[N+]3C=CC4=CC=CC=C4C3=N2)C(=O)NCC5=CC=CC=C5.[Br-]

InChI

InChI=1S/C26H21N5O.BrH/c32-26(28-18-20-11-5-2-6-12-20)23-24(27-17-19-9-3-1-4-10-19)29-25-22-14-8-7-13-21(22)15-16-31(25)30-23;/h1-16H,17-18H2,(H,28,32);1H