9,10-diaminocarbonyl-3,4-bis[N'-(5-oxidanylpentyl)carbamimidoyl]-1,7-diphenoxy-perylene-2-carboxylic acid

Systemtic Name: 9,10-diaminocarbonyl-3,4-bis[N'-(5-oxidanylpentyl)carbamimidoyl]-1,7-diphenoxy-perylene-2-carboxylic acid Openeye Name: 9,10-dicarbamoyl-3,4-bis[N'-(5-hydroxypentyl)carbamimidoyl]-1,7-diphenoxy-perylene-2-carboxylic acid CAS Name: 3,4-bis[amino(5-hydroxypentylimino)methyl]-9,10-dicarbamoyl-1,7-diphenoxy-2-perylenecarboxylic acid IUPAC Name: 9,10-dicarbamoyl-3,4-bis[N'-(5-hydroxypentyl)carbamimidoyl]-1,7-diphenoxyperylene-2-carboxylic acid Traditional Name: 9,10-dicarbamoyl-3,4-bis[N'-(5-hydroxypentyl)amidino]-1,7-diphenoxy-perylene-2-carboxylic acid Formula: C47H46N6O8 MolecularWeight: 822.90354

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OC2=C3C4=C5C(=C(C(=C(C5=C(C=C4)C(=NCCCCCO)N)C(=NCCCCCO)N)C(=O)O)OC6=CC=CC=C6)C7=C3C(=C(C=C7)C(=O)N)C(=C2)C(=O)N

Isomeric SMILES

C1=CC=C(C=C1)OC2=C3C4=C5C(=C(C(=C(C5=C(C=C4)C(=NCCCCCO)N)C(=NCCCCCO)N)C(=O)O)OC6=CC=CC=C6)C7=C3C(=C(C=C7)C(=O)N)C(=C2)C(=O)N

InChI

InChI=1S/C47H46N6O8/c48-43(52-21-9-3-11-23-54)30-19-17-28-35-33(60-26-13-5-1-6-14-26)25-32(46(51)57)34-31(45(50)56)20-18-29(36(34)35)39-37(28)38(30)40(44(49)53-22-10-4-12-24-55)41(47(58)59)42(39)61-27-15-7-2-8-16-27/h1-2,5-8,13-20,25,54-55H,3-4,9-12,21-24H2,(H2,48,52)(H2,49,53)(H2,50,56)(H2,51,57)(H,58,59)