(E)-2-diazonio-1-[4-[[1-(3-ethoxypropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-6-octylsulfanyl-pyrimidin-2-yl]ethenolate

Systemtic Name: (E)-2-diazonio-1-[4-[[1-(3-ethoxypropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-6-octylsulfanyl-pyrimidin-2-yl]ethenolate Openeye Name: (E)-2-diazonio-1-[4-[[1-(3-ethoxypropylcarbamoyl)-3-methyl-butyl]amino]-6-octylsulfanyl-pyrimidin-2-yl]ethenolate CAS Name: (E)-2-diazonio-1-[4-[[1-(3-ethoxypropylamino)-4-methyl-1-oxopentan-2-yl]amino]-6-(octylthio)-2-pyrimidinyl]ethenolate IUPAC Name: (E)-2-diazonio-1-[4-[[1-(3-ethoxypropylamino)-4-methyl-1-oxopentan-2-yl]amino]-6-octylsulfanylpyrimidin-2-yl]ethenolate Traditional Name: (E)-2-diazonio-1-[4-[[1-(3-ethoxypropylcarbamoyl)-3-methyl-butyl]amino]-6-(octylthio)pyrimidin-2-yl]ethenolate Formula: C25H42N6O3S MolecularWeight: 506.70438

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC(=NC(=C1)NC(CC(C)C)C(=O)NCCCOCC)C(=C[N+]#N)[O-]

Isomeric SMILES

CCCCCCCCSC1=NC(=NC(=C1)NC(CC(C)C)C(=O)NCCCOCC)/C(=C\[N+]#N)/[O-]

InChI

InChI=1S/C25H42N6O3S/c1-5-7-8-9-10-11-15-35-23-17-22(30-24(31-23)21(32)18-28-26)29-20(16-19(3)4)25(33)27-13-12-14-34-6-2/h17-20H,5-16H2,1-4H3,(H2-,27,29,30,31,32,33)/b21-18+