2-(2-octadecoxyphenyl)-4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-4H-isoquinoline-1,3-dione

Systemtic Name: 2-(2-octadecoxyphenyl)-4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-4H-isoquinoline-1,3-dione Openeye Name: 2-(2-octadecoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanyl-4H-isoquinoline-1,3-dione CAS Name: 2-(2-octadecoxyphenyl)-4-[(1-phenyl-5-tetrazolyl)thio]-4H-isoquinoline-1,3-dione IUPAC Name: 2-(2-octadecoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanyl-4H-isoquinoline-1,3-dione Traditional Name: 4-[(1-phenyltetrazol-5-yl)thio]-2-(2-stearyloxyphenyl)-4H-isoquinoline-1,3-quinone Formula: C40H51N5O3S MolecularWeight: 681.92964

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1N2C(=O)C(C3=CC=CC=C3C2=O)SC4=NN=NN4C5=CC=CC=C5

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1N2C(=O)C(C3=CC=CC=C3C2=O)SC4=NN=NN4C5=CC=CC=C5

InChI

InChI=1S/C40H51N5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-31-48-36-30-23-22-29-35(36)44-38(46)34-28-21-20-27-33(34)37(39(44)47)49-40-41-42-43-45(40)32-25-18-17-19-26-32/h17-23,25-30,37H,2-16,24,31H2,1H3