9,10-diaminocarbonyl-3,4-bis(N'-tridecylcarbamimidoyl)perylene-1-carboxylic acid

Systemtic Name: 9,10-diaminocarbonyl-3,4-bis(N'-tridecylcarbamimidoyl)perylene-1-carboxylic acid Openeye Name: 9,10-dicarbamoyl-3,4-bis(N'-tridecylcarbamimidoyl)perylene-1-carboxylic acid CAS Name: 3,4-bis[amino(tridecylimino)methyl]-9,10-dicarbamoyl-1-perylenecarboxylic acid IUPAC Name: 9,10-dicarbamoyl-3,4-bis(N'-tridecylcarbamimidoyl)perylene-1-carboxylic acid Traditional Name: 9,10-dicarbamoyl-3,4-bis(N'-tridecylamidino)perylene-1-carboxylic acid Formula: C51H70N6O4 MolecularWeight: 831.1393

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCN=C(C1=C2C(=CC(=C3C2=C(C=C1)C4=C5C3=CC=C(C5=C(C=C4)C(=O)N)C(=O)N)C(=O)O)C(=NCCCCCCCCCCCCC)N)N

Isomeric SMILES

CCCCCCCCCCCCCN=C(C1=C2C(=CC(=C3C2=C(C=C1)C4=C5C3=CC=C(C5=C(C=C4)C(=O)N)C(=O)N)C(=O)O)C(=NCCCCCCCCCCCCC)N)N

InChI

InChI=1S/C51H70N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-31-56-47(52)37-28-25-35-34-26-29-38(49(54)58)45-39(50(55)59)30-27-36(42(34)45)43-41(51(60)61)33-40(44(37)46(35)43)48(53)57-32-24-22-20-18-16-14-12-10-8-6-4-2/h25-30,33H,3-24,31-32H2,1-2H3,(H2,52,56)(H2,53,57)(H2,54,58)(H2,55,59)(H,60,61)