3-[[4-azanyl-5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-2-yl]amino]propyl-dimethyl-azanium

Systemtic Name: 3-[[4-azanyl-5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-2-yl]amino]propyl-dimethyl-azanium Openeye Name: 3-[[4-amino-6-(4-benzyl-1-piperidyl)-5-nitro-pyrimidin-2-yl]amino]propyl-dimethyl-ammonium CAS Name: 3-[[4-amino-5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]-2-pyrimidinyl]amino]propyl-dimethylammonium IUPAC Name: 3-[[4-amino-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium Traditional Name: 3-[[4-amino-6-(4-benzylpiperidino)-5-nitro-pyrimidin-2-yl]amino]propyl-dimethyl-ammonium Formula: C21H32N7O2+ MolecularWeight: 414.52448

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CCC(CC2)CC3=CC=CC=C3

Isomeric SMILES

C[NH+](C)CCCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CCC(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H31N7O2/c1-26(2)12-6-11-23-21-24-19(22)18(28(29)30)20(25-21)27-13-9-17(10-14-27)15-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3,(H3,22,23,24,25)/p+1