4-[(isoquinolin-1-ylamino)methyl]-4-phenyl-piperidine-1-sulfonic acid

Systemtic Name: 4-[(isoquinolin-1-ylamino)methyl]-4-phenyl-piperidine-1-sulfonic acid Openeye Name: 4-[(1-isoquinolylamino)methyl]-4-phenyl-piperidine-1-sulfonic acid CAS Name: 4-[(1-isoquinolinylamino)methyl]-4-phenyl-1-piperidinesulfonic acid IUPAC Name: 4-[(isoquinolin-1-ylamino)methyl]-4-phenylpiperidine-1-sulfonic acid Traditional Name: 4-[(1-isoquinolylamino)methyl]-4-phenyl-piperidine-1-sulfonic acid Formula: C21H23N3O3S MolecularWeight: 397.49062

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(CNC2=NC=CC3=CC=CC=C32)C4=CC=CC=C4)S(=O)(=O)O

Isomeric SMILES

C1CN(CCC1(CNC2=NC=CC3=CC=CC=C32)C4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C21H23N3O3S/c25-28(26,27)24-14-11-21(12-15-24,18-7-2-1-3-8-18)16-23-20-19-9-5-4-6-17(19)10-13-22-20/h1-10,13H,11-12,14-16H2,(H,22,23)(H,25,26,27)