N6-hexadecyl-N4-(3-methylbutyl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N6-hexadecyl-N4-(3-methylbutyl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N6-hexadecyl-N4-isopentyl-5-nitro-pyrimidine-4,6-diamine CAS Name: N6-hexadecyl-N4-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 6-N-hexadecyl-4-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine Traditional Name: cetyl-[6-(isoamylamino)-5-nitro-pyrimidin-4-yl]amine Formula: C25H47N5O2 MolecularWeight: 449.67298

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=C(C(=NC=N1)NCCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=C(C(=NC=N1)NCCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C25H47N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-24-23(30(31)32)25(29-21-28-24)27-20-18-22(2)3/h21-22H,4-20H2,1-3H3,(H2,26,27,28,29)