[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate

Systemtic Name: [6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate Openeye Name: [6-[2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl]pyridazin-3-yl] butanoate CAS Name: butanoic acid [6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-1-benzothiopyran-6-yl)ethynyl]-3-pyridazinyl] ester IUPAC Name: [6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate Traditional Name: butyric acid [6-[2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl]pyridazin-3-yl] ester Formula: C29H38N2O2S MolecularWeight: 478.68922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=NN=C(C=C3)OC(=O)CCC)C(CC(S2)(C)C)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=NN=C(C=C3)OC(=O)CCC)C(CC(S2)(C)C)(C)C

InChI

InChI=1S/C29H38N2O2S/c1-7-9-10-11-13-21-19-25-24(28(3,4)20-29(5,6)34-25)18-22(21)14-15-23-16-17-26(31-30-23)33-27(32)12-8-2/h16-19H,7-13,20H2,1-6H3