4-[2-(2-heptylsulfanyl-4,4-dimethyl-3H-quinolin-6-yl)ethynyl]benzoic acid

Systemtic Name: 4-[2-(2-heptylsulfanyl-4,4-dimethyl-3H-quinolin-6-yl)ethynyl]benzoic acid Openeye Name: 4-[2-(2-heptylsulfanyl-4,4-dimethyl-3H-quinolin-6-yl)ethynyl]benzoic acid CAS Name: 4-[2-[2-(heptylthio)-4,4-dimethyl-3H-quinolin-6-yl]ethynyl]benzoic acid IUPAC Name: 4-[2-(2-heptylsulfanyl-4,4-dimethyl-3H-quinolin-6-yl)ethynyl]benzoic acid Traditional Name: 4-[2-[2-(heptylthio)-4,4-dimethyl-3H-quinolin-6-yl]ethynyl]benzoic acid Formula: C27H31NO2S MolecularWeight: 433.60554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)C(C1)(C)C

Isomeric SMILES

CCCCCCCSC1=NC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)C(C1)(C)C

InChI

InChI=1S/C27H31NO2S/c1-4-5-6-7-8-17-31-25-19-27(2,3)23-18-21(13-16-24(23)28-25)10-9-20-11-14-22(15-12-20)26(29)30/h11-16,18H,4-8,17,19H2,1-3H3,(H,29,30)