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

Systemtic Name: [6-[(2,4-dinitrophenyl)-methyl-amino]-2-oxidanyl-hexyl] 4-pyren-1-ylbutanoate Openeye Name: [2-hydroxy-6-(N-methyl-2,4-dinitro-anilino)hexyl] 4-pyren-1-ylbutanoate CAS Name: 4-(1-pyrenyl)butanoic acid [2-hydroxy-6-(N-methyl-2,4-dinitroanilino)hexyl] ester IUPAC Name: [2-hydroxy-6-(N-methyl-2,4-dinitroanilino)hexyl] 4-pyren-1-ylbutanoate Traditional Name: 4-pyren-1-ylbutyric acid [2-hydroxy-6-(N-methyl-2,4-dinitro-anilino)hexyl] ester Formula: C33H33N3O7 MolecularWeight: 583.63102

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Descriptors Computed from Structure

Canonical SMILES:

CN(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

CN(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/C33H33N3O7/c1-34(29-18-16-26(35(39)40)20-30(29)36(41)42)19-3-2-9-27(37)21-43-31(38)10-5-6-22-11-12-25-14-13-23-7-4-8-24-15-17-28(22)33(25)32(23)24/h4,7-8,11-18,20,27,37H,2-3,5-6,9-10,19,21H2,1H3