2-[2-[4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]carbonylphenyl]sulfanylbenzenecarbonitrile

Systemtic Name: 2-[2-[4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]carbonylphenyl]sulfanylbenzenecarbonitrile Openeye Name: 2-[2-[4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]sulfanylbenzonitrile CAS Name: 2-[[2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]phenyl]thio]benzonitrile IUPAC Name: 2-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]sulfanylbenzonitrile Traditional Name: 2-[[2-[4-(3-fluoro-4-methoxy-benzyl)piperazin-4-ium-1-carbonyl]phenyl]thio]benzonitrile Formula: C26H25FN3O2S+ MolecularWeight: 462.559003

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N)F

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N)F

InChI

InChI=1S/C26H24FN3O2S/c1-32-23-11-10-19(16-22(23)27)18-29-12-14-30(15-13-29)26(31)21-7-3-5-9-25(21)33-24-8-4-2-6-20(24)17-28/h2-11,16H,12-15,18H2,1H3/p+1