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

Systemtic Name: 9,10-diaminocarbonyl-3,4-bis(N'-octylcarbamimidoyl)perylene-1-carboxylic acid Openeye Name: 9,10-dicarbamoyl-3,4-bis(N'-octylcarbamimidoyl)perylene-1-carboxylic acid CAS Name: 3,4-bis[amino(octylimino)methyl]-9,10-dicarbamoyl-1-perylenecarboxylic acid IUPAC Name: 9,10-dicarbamoyl-3,4-bis(N'-octylcarbamimidoyl)perylene-1-carboxylic acid Traditional Name: 9,10-dicarbamoyl-3,4-bis(N'-octylamidino)perylene-1-carboxylic acid Formula: C41H50N6O4 MolecularWeight: 690.8735

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN=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(=NCCCCCCCC)N)N

Isomeric SMILES

CCCCCCCCN=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(=NCCCCCCCC)N)N

InChI

InChI=1S/C41H50N6O4/c1-3-5-7-9-11-13-21-46-37(42)27-18-15-25-24-16-19-28(39(44)48)35-29(40(45)49)20-17-26(32(24)35)33-31(41(50)51)23-30(34(27)36(25)33)38(43)47-22-14-12-10-8-6-4-2/h15-20,23H,3-14,21-22H2,1-2H3,(H2,42,46)(H2,43,47)(H2,44,48)(H2,45,49)(H,50,51)