9,10-diaminocarbonyl-3,4-bis(N'-cyclohexylcarbamimidoyl)-1,7-diphenoxy-perylene-2-carboxylic acid

Systemtic Name: 9,10-diaminocarbonyl-3,4-bis(N'-cyclohexylcarbamimidoyl)-1,7-diphenoxy-perylene-2-carboxylic acid Openeye Name: 9,10-dicarbamoyl-3,4-bis(N'-cyclohexylcarbamimidoyl)-1,7-diphenoxy-perylene-2-carboxylic acid CAS Name: 3,4-bis[amino(cyclohexylimino)methyl]-9,10-dicarbamoyl-1,7-diphenoxy-2-perylenecarboxylic acid IUPAC Name: 9,10-dicarbamoyl-3,4-bis(N'-cyclohexylcarbamimidoyl)-1,7-diphenoxyperylene-2-carboxylic acid Traditional Name: 9,10-dicarbamoyl-3,4-bis(N'-cyclohexylamidino)-1,7-diphenoxy-perylene-2-carboxylic acid Formula: C49H46N6O6 MolecularWeight: 814.92614

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N=C(C2=C3C4=C(C=C2)C5=C(C=C(C6=C(C=CC(=C56)C4=C(C(=C3C(=NC7CCCCC7)N)C(=O)O)OC8=CC=CC=C8)C(=O)N)C(=O)N)OC9=CC=CC=C9)N

Isomeric SMILES

C1CCC(CC1)N=C(C2=C3C4=C(C=C2)C5=C(C=C(C6=C(C=CC(=C56)C4=C(C(=C3C(=NC7CCCCC7)N)C(=O)O)OC8=CC=CC=C8)C(=O)N)C(=O)N)OC9=CC=CC=C9)N

InChI

InChI=1S/C49H46N6O6/c50-45(54-26-13-5-1-6-14-26)32-23-21-30-37-35(60-28-17-9-3-10-18-28)25-34(48(53)57)36-33(47(52)56)24-22-31(38(36)37)41-39(30)40(32)42(46(51)55-27-15-7-2-8-16-27)43(49(58)59)44(41)61-29-19-11-4-12-20-29/h3-4,9-12,17-27H,1-2,5-8,13-16H2,(H2,50,54)(H2,51,55)(H2,52,56)(H2,53,57)(H,58,59)