4-[[4-[4-(3,4-dipropoxyphenyl)-4-oxidanylidene-butanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[4-(3,4-dipropoxyphenyl)-4-oxidanylidene-butanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(3,4-dipropoxyphenyl)-4-oxo-butanoyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[4-(3,4-dipropoxyphenyl)-1,4-dioxobutyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-(3,4-dipropoxyphenyl)-4-keto-butanoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C28H36N3O4+ MolecularWeight: 478.60314

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)OCCC

Isomeric SMILES

CCCOC1=C(C=C(C=C1)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)OCCC

InChI

InChI=1S/C28H35N3O4/c1-3-17-34-26-11-9-24(19-27(26)35-18-4-2)25(32)10-12-28(33)31-15-13-30(14-16-31)21-23-7-5-22(20-29)6-8-23/h5-9,11,19H,3-4,10,12-18,21H2,1-2H3/p+1