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

Systemtic Name: [6-[(2,4-dinitrophenyl)-ethyl-amino]-2-oxidanyl-hexyl] 4-pyren-1-ylbutanoate Openeye Name: [6-(N-ethyl-2,4-dinitro-anilino)-2-hydroxy-hexyl] 4-pyren-1-ylbutanoate CAS Name: 4-(1-pyrenyl)butanoic acid [6-(N-ethyl-2,4-dinitroanilino)-2-hydroxyhexyl] ester IUPAC Name: [6-(N-ethyl-2,4-dinitroanilino)-2-hydroxyhexyl] 4-pyren-1-ylbutanoate Traditional Name: 4-pyren-1-ylbutyric acid [6-(N-ethyl-2,4-dinitro-anilino)-2-hydroxy-hexyl] ester Formula: C34H35N3O7 MolecularWeight: 597.6576

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCCCC(COC(=O)CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O)C5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCN(CCCCC(COC(=O)CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O)C5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C34H35N3O7/c1-2-35(30-19-17-27(36(40)41)21-31(30)37(42)43)20-4-3-10-28(38)22-44-32(39)11-6-7-23-12-13-26-15-14-24-8-5-9-25-16-18-29(23)34(26)33(24)25/h5,8-9,12-19,21,28,38H,2-4,6-7,10-11,20,22H2,1H3