N4-(1,3-benzodioxol-5-yl)-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N4-(1,3-benzodioxol-5-yl)-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1,3-benzodioxol-5-yl)-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1,3-benzodioxol-5-yl)-N6-hexadecyl-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1,3-benzodioxol-5-yl)-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzodioxol-5-yl-[6-(cetylamino)-5-nitro-pyrimidin-4-yl]amine Formula: C27H41N5O4 MolecularWeight: 499.64554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C27H41N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-26-25(32(33)34)27(30-20-29-26)31-22-16-17-23-24(19-22)36-21-35-23/h16-17,19-20H,2-15,18,21H2,1H3,(H2,28,29,30,31)