[6-[(2,4-dinitrophenyl)-(phenylmethyl)amino]-2-oxidanyl-hexyl] 4-pyren-1-ylbutanoate

Systemtic Name: [6-[(2,4-dinitrophenyl)-(phenylmethyl)amino]-2-oxidanyl-hexyl] 4-pyren-1-ylbutanoate Openeye Name: [6-(N-benzyl-2,4-dinitro-anilino)-2-hydroxy-hexyl] 4-pyren-1-ylbutanoate CAS Name: 4-(1-pyrenyl)butanoic acid [6-(2,4-dinitro-N-(phenylmethyl)anilino)-2-hydroxyhexyl] ester IUPAC Name: [6-(N-benzyl-2,4-dinitroanilino)-2-hydroxyhexyl] 4-pyren-1-ylbutanoate Traditional Name: 4-pyren-1-ylbutyric acid [6-(N-benzyl-2,4-dinitro-anilino)-2-hydroxy-hexyl] ester Formula: C39H37N3O7 MolecularWeight: 659.72698

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(CCCCC(COC(=O)CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)O)C6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CN(CCCCC(COC(=O)CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)O)C6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C39H37N3O7/c43-33(13-4-5-23-40(25-27-8-2-1-3-9-27)35-22-20-32(41(45)46)24-36(35)42(47)48)26-49-37(44)14-7-10-28-15-16-31-18-17-29-11-6-12-30-19-21-34(28)39(31)38(29)30/h1-3,6,8-9,11-12,15-22,24,33,43H,4-5,7,10,13-14,23,25-26H2