2-[5-hexadecylsulfanyl-3,6-bis(oxidanylidene)-2-[(1-phenyl-2,3-dihydro-1,2,3,4-tetrazol-5-yl)sulfanyl]cyclohexa-1,4-dien-1-yl]sulfanylbenzoic acid

Systemtic Name: 2-[5-hexadecylsulfanyl-3,6-bis(oxidanylidene)-2-[(1-phenyl-2,3-dihydro-1,2,3,4-tetrazol-5-yl)sulfanyl]cyclohexa-1,4-dien-1-yl]sulfanylbenzoic acid Openeye Name: 2-[5-hexadecylsulfanyl-3,6-dioxo-2-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfanyl]cyclohexa-1,4-dien-1-yl]sulfanylbenzoic acid CAS Name: 2-[[5-(hexadecylthio)-3,6-dioxo-2-[(1-phenyl-2,3-dihydrotetrazol-5-yl)thio]-1-cyclohexa-1,4-dienyl]thio]benzoic acid IUPAC Name: 2-[5-hexadecylsulfanyl-3,6-dioxo-2-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfanyl]cyclohexa-1,4-dien-1-yl]sulfanylbenzoic acid Traditional Name: 2-[[5-(cetylthio)-3,6-diketo-2-[(1-phenyl-2,3-dihydrotetrazol-5-yl)thio]cyclohexa-1,4-dien-1-yl]thio]benzoic acid Formula: C36H46N4O4S3 MolecularWeight: 694.96984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSC1=CC(=O)C(=C(C1=O)SC2=CC=CC=C2C(=O)O)SC3=NNNN3C4=CC=CC=C4

Isomeric SMILES

CCCCCCCCCCCCCCCCSC1=CC(=O)C(=C(C1=O)SC2=CC=CC=C2C(=O)O)SC3=NNNN3C4=CC=CC=C4

InChI

InChI=1S/C36H46N4O4S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-45-31-26-29(41)33(47-36-37-38-39-40(36)27-21-16-15-17-22-27)34(32(31)42)46-30-24-19-18-23-28(30)35(43)44/h15-19,21-24,26,38-39H,2-14,20,25H2,1H3,(H,43,44)