2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-6-phenyl-5-propyl-1,3-diazinan-4-one

Systemtic Name: 2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-6-phenyl-5-propyl-1,3-diazinan-4-one Openeye Name: 2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-6-phenyl-5-propyl-hexahydropyrimidin-4-one CAS Name: 2-[(4-methoxy-3-nitrophenyl)methylthio]-6-phenyl-5-propyl-1,3-diazinan-4-one IUPAC Name: 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-6-phenyl-5-propyl-1,3-diazinan-4-one Traditional Name: 2-[(4-methoxy-3-nitro-benzyl)thio]-6-phenyl-5-propyl-hexahydropyrimidin-4-one Formula: C42H50N6O8S2 MolecularWeight: 831.0118

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1C(NC(NC1=O)SCC2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=CC=C3.CCCC1C(NC(NC1=O)SCC2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=CC=C3

Isomeric SMILES

CCCC1C(NC(NC1=O)SCC2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=CC=C3.CCCC1C(NC(NC1=O)SCC2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/2C21H25N3O4S/c2*1-3-7-16-19(15-8-5-4-6-9-15)22-21(23-20(16)25)29-13-14-10-11-18(28-2)17(12-14)24(26)27/h2*4-6,8-12,16,19,21-22H,3,7,13H2,1-2H3,(H,23,25)