N4-[2-(3,4-dimethoxyphenyl)ethyl]-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N4-[2-(3,4-dimethoxyphenyl)ethyl]-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-[2-(3,4-dimethoxyphenyl)ethyl]-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-[2-(3,4-dimethoxyphenyl)ethyl]-N6-hexadecyl-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine Traditional Name: cetyl-[6-(homoveratrylamino)-5-nitro-pyrimidin-4-yl]amine Formula: C30H49N5O4 MolecularWeight: 543.74116

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NCCC2=CC(=C(C=C2)OC)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NCCC2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C30H49N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-29-28(35(36)37)30(34-24-33-29)32-22-20-25-18-19-26(38-2)27(23-25)39-3/h18-19,23-24H,4-17,20-22H2,1-3H3,(H2,31,32,33,34)