N-hexadecyl-5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-amine

Systemtic Name: N-hexadecyl-5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-amine Openeye Name: N-hexadecyl-5-nitro-6-(8-quinolylsulfanyl)pyrimidin-4-amine CAS Name: N-hexadecyl-5-nitro-6-(8-quinolinylthio)-4-pyrimidinamine IUPAC Name: N-hexadecyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine Traditional Name: cetyl-[5-nitro-6-(8-quinolylthio)pyrimidin-4-yl]amine Formula: C29H41N5O2S MolecularWeight: 523.73314

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=C(C(=NC=N1)SC2=CC=CC3=C2N=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=C(C(=NC=N1)SC2=CC=CC3=C2N=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C29H41N5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-31-28-27(34(35)36)29(33-23-32-28)37-25-20-16-18-24-19-17-22-30-26(24)25/h16-20,22-23H,2-15,21H2,1H3,(H,31,32,33)