(5-nitro-2-pentoxy-phenyl)-[4-(5-nitro-2-pentoxy-phenyl)carbonylpiperazin-1-yl]methanone hydrate

Systemtic Name: (5-nitro-2-pentoxy-phenyl)-[4-(5-nitro-2-pentoxy-phenyl)carbonylpiperazin-1-yl]methanone hydrate Openeye Name: [4-(5-nitro-2-pentoxy-benzoyl)piperazin-1-yl]-(5-nitro-2-pentoxy-phenyl)methanone hydrate CAS Name: (5-nitro-2-pentoxyphenyl)-[4-[(5-nitro-2-pentoxyphenyl)-oxomethyl]-1-piperazinyl]methanone hydrate IUPAC Name: [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone hydrate Traditional Name: [4-(2-amoxy-5-nitro-benzoyl)piperazino]-(2-amoxy-5-nitro-phenyl)methanone hydrate Formula: C28H38N4O9 MolecularWeight: 574.62272

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OCCCCC.O

Isomeric SMILES

CCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OCCCCC.O

InChI

InChI=1S/C28H36N4O8.H2O/c1-3-5-7-17-39-25-11-9-21(31(35)36)19-23(25)27(33)29-13-15-30(16-14-29)28(34)24-20-22(32(37)38)10-12-26(24)40-18-8-6-4-2;/h9-12,19-20H,3-8,13-18H2,1-2H3;1H2