[3-[(2,4-dinitrophenyl)-methyl-amino]-2-oxidanyl-propyl] 4-pyren-1-ylbutanoate

Systemtic Name: [3-[(2,4-dinitrophenyl)-methyl-amino]-2-oxidanyl-propyl] 4-pyren-1-ylbutanoate Openeye Name: [2-hydroxy-3-(N-methyl-2,4-dinitro-anilino)propyl] 4-pyren-1-ylbutanoate CAS Name: 4-(1-pyrenyl)butanoic acid [2-hydroxy-3-(N-methyl-2,4-dinitroanilino)propyl] ester IUPAC Name: [2-hydroxy-3-(N-methyl-2,4-dinitroanilino)propyl] 4-pyren-1-ylbutanoate Traditional Name: 4-pyren-1-ylbutyric acid [2-hydroxy-3-(N-methyl-2,4-dinitro-anilino)propyl] ester Formula: C30H27N3O7 MolecularWeight: 541.55128

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(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(CC(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/C30H27N3O7/c1-31(26-15-13-23(32(36)37)16-27(26)33(38)39)17-24(34)18-40-28(35)7-3-4-19-8-9-22-11-10-20-5-2-6-21-12-14-25(19)30(22)29(20)21/h2,5-6,8-16,24,34H,3-4,7,17-18H2,1H3