N4-(3-methylphenyl)-N2-(3-morpholin-4-ium-4-ylpropyl)-5-nitro-pyrimidine-2,4,6-triamine

Systemtic Name: N4-(3-methylphenyl)-N2-(3-morpholin-4-ium-4-ylpropyl)-5-nitro-pyrimidine-2,4,6-triamine Openeye Name: N2-(3-morpholin-4-ium-4-ylpropyl)-N4-(m-tolyl)-5-nitro-pyrimidine-2,4,6-triamine CAS Name: N4-(3-methylphenyl)-N2-[3-(4-morpholin-4-iumyl)propyl]-5-nitropyrimidine-2,4,6-triamine IUPAC Name: 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine Traditional Name: [6-amino-2-(3-morpholin-4-ium-4-ylpropylamino)-5-nitro-pyrimidin-4-yl]-(m-tolyl)amine Formula: C18H26N7O3+ MolecularWeight: 388.44414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC2=NC(=NC(=C2[N+](=O)[O-])N)NCCC[NH+]3CCOCC3

Isomeric SMILES

CC1=CC(=CC=C1)NC2=NC(=NC(=C2[N+](=O)[O-])N)NCCC[NH+]3CCOCC3

InChI

InChI=1S/C18H25N7O3/c1-13-4-2-5-14(12-13)21-17-15(25(26)27)16(19)22-18(23-17)20-6-3-7-24-8-10-28-11-9-24/h2,4-5,12H,3,6-11H2,1H3,(H4,19,20,21,22,23)/p+1