3-(azepan-1-yl)-1-(4-butylphenyl)-4-phenylsulfanyl-pyrrole-2,5-dione

Systemtic Name: 3-(azepan-1-yl)-1-(4-butylphenyl)-4-phenylsulfanyl-pyrrole-2,5-dione Openeye Name: 3-(azepan-1-yl)-1-(4-butylphenyl)-4-phenylsulfanyl-pyrrole-2,5-dione CAS Name: 3-(1-azepanyl)-1-(4-butylphenyl)-4-(phenylthio)pyrrole-2,5-dione IUPAC Name: 3-(azepan-1-yl)-1-(4-butylphenyl)-4-phenylsulfanylpyrrole-2,5-dione Traditional Name: 3-(azepan-1-yl)-1-(4-butylphenyl)-4-(phenylthio)-3-pyrroline-2,5-quinone Formula: C26H30N2O2S MolecularWeight: 434.5936

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CCCCCC4

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CCCCCC4

InChI

InChI=1S/C26H30N2O2S/c1-2-3-11-20-14-16-21(17-15-20)28-25(29)23(27-18-9-4-5-10-19-27)24(26(28)30)31-22-12-7-6-8-13-22/h6-8,12-17H,2-5,9-11,18-19H2,1H3