(3-hexadecoxy-5-hexadecylsulfanyl-pyrazol-1-yl)-phenyl-methanone

Systemtic Name: (3-hexadecoxy-5-hexadecylsulfanyl-pyrazol-1-yl)-phenyl-methanone Openeye Name: (3-hexadecoxy-5-hexadecylsulfanyl-pyrazol-1-yl)-phenyl-methanone CAS Name: [3-hexadecoxy-5-(hexadecylthio)-1-pyrazolyl]-phenylmethanone IUPAC Name: (3-hexadecoxy-5-hexadecylsulfanylpyrazol-1-yl)-phenylmethanone Traditional Name: [3-cetyloxy-5-(cetylthio)pyrazol-1-yl]-phenyl-methanone Formula: C42H72N2O2S MolecularWeight: 669.09828

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=NN(C(=C1)SCCCCCCCCCCCCCCCC)C(=O)C2=CC=CC=C2

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=NN(C(=C1)SCCCCCCCCCCCCCCCC)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C42H72N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-46-40-38-41(44(43-40)42(45)39-34-30-29-31-35-39)47-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,34-35,38H,3-28,32-33,36-37H2,1-2H3