N4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N6-hexadecyl-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine Traditional Name: cetyl-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitro-pyrimidin-4-yl]amine Formula: C28H43N5O4 MolecularWeight: 513.67212

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC3=C(C=C2)OCCO3

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C28H43N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-27-26(33(34)35)28(31-22-30-27)32-23-16-17-24-25(21-23)37-20-19-36-24/h16-17,21-22H,2-15,18-20H2,1H3,(H2,29,30,31,32)