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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NCC2=CC3=C(C=C2)OCO3

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(32-21-31-27)30-20-23-16-17-24-25(19-23)37-22-36-24/h16-17,19,21H,2-15,18,20,22H2,1H3,(H2,29,30,31,32)