9,10-diaminocarbonyl-3-[N,N-bis(nonanethioylamino)carbamimidoyl]-4-carbamimidoyl-perylene-1-carboxylic acid

Systemtic Name: 9,10-diaminocarbonyl-3-[N,N-bis(nonanethioylamino)carbamimidoyl]-4-carbamimidoyl-perylene-1-carboxylic acid Openeye Name: 3-[N,N-bis(nonanethioylamino)carbamimidoyl]-4-carbamimidoyl-9,10-dicarbamoyl-perylene-1-carboxylic acid CAS Name: 3-[[bis(1-sulfanylidenenonylamino)amino]-iminomethyl]-4-carbamimidoyl-9,10-dicarbamoyl-1-perylenecarboxylic acid IUPAC Name: 3-[N,N-bis(nonanethioylamino)carbamimidoyl]-4-carbamimidoyl-9,10-dicarbamoylperylene-1-carboxylic acid Traditional Name: 4-amidino-3-[N,N-bis(nonanethioylamino)amidino]-9,10-dicarbamoyl-perylene-1-carboxylic acid Formula: C43H52N8O4S2 MolecularWeight: 809.05418

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=S)NN(C(=N)C1=CC(=C2C3=CC=C(C4=C(C=CC(=C34)C5=C2C1=C(C=C5)C(=N)N)C(=O)N)C(=O)N)C(=O)O)NC(=S)CCCCCCCC

Isomeric SMILES

CCCCCCCCC(=S)NN(C(=N)C1=CC(=C2C3=CC=C(C4=C(C=CC(=C34)C5=C2C1=C(C=C5)C(=N)N)C(=O)N)C(=O)N)C(=O)O)NC(=S)CCCCCCCC

InChI

InChI=1S/C43H52N8O4S2/c1-3-5-7-9-11-13-15-32(56)49-51(50-33(57)16-14-12-10-8-6-4-2)40(46)30-23-31(43(54)55)35-26-19-22-29(42(48)53)37-28(41(47)52)21-18-24(34(26)37)25-17-20-27(39(44)45)36(30)38(25)35/h17-23,46H,3-16H2,1-2H3,(H3,44,45)(H2,47,52)(H2,48,53)(H,49,56)(H,50,57)(H,54,55)