[4-azanyl-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [4-azanyl-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl ester IUPAC Name: [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [4-amino-6-(dimethylamino)-s-triazin-2-yl]methyl ester Formula: C17H21N7O4 MolecularWeight: 387.39314

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=NC(=NC(=N1)N)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3

Isomeric SMILES

CN(C)C1=NC(=NC(=N1)N)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3

InChI

InChI=1S/C17H21N7O4/c1-22(2)17-20-14(19-16(18)21-17)10-28-15(25)12-9-11(24(26)27)5-6-13(12)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,18,19,20,21)