4-[[4-[4-(4-ethoxyphenyl)-4-oxidanylidene-butanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[4-(4-ethoxyphenyl)-4-oxidanylidene-butanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(4-ethoxyphenyl)-4-oxo-butanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[4-(4-ethoxyphenyl)-1,4-dioxobutyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(4-keto-4-p-phenetyl-butanoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C25H30N3O3+ MolecularWeight: 420.524

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)CCC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)CCC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C25H29N3O3/c1-2-31-23-10-8-22(9-11-23)24(29)12-13-25(30)28-15-3-14-27(16-17-28)19-21-6-4-20(18-26)5-7-21/h4-11H,2-3,12-17,19H2,1H3/p+1