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

Systemtic Name: (2S)-2-[[4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]methyl]pentanedinitrile Openeye Name: (2S)-2-[[4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]methyl]pentanedinitrile CAS Name: (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]methyl]pentanedinitrile IUPAC Name: (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methyl]pentanedinitrile Traditional Name: (2S)-2-[[4-(3-fluoro-4-methoxy-benzyl)piperazin-4-ium-1-yl]methyl]glutaronitrile Formula: C18H24FN4O+ MolecularWeight: 331.407763

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)CC(CCC#N)C#N)F

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C[C@H](CCC#N)C#N)F

InChI

InChI=1S/C18H23FN4O/c1-24-18-5-4-15(11-17(18)19)13-22-7-9-23(10-8-22)14-16(12-21)3-2-6-20/h4-5,11,16H,2-3,7-10,13-14H2,1H3/p+1/t16-/m1/s1