1-(2-cyanoethyl)-1-[(3-cyanophenyl)methylamino]-5-(5-methylhexyl)-3-thiophen-2-yl-pyrrolidin-1-ium-3-carbonitrile

Systemtic Name: 1-(2-cyanoethyl)-1-[(3-cyanophenyl)methylamino]-5-(5-methylhexyl)-3-thiophen-2-yl-pyrrolidin-1-ium-3-carbonitrile Openeye Name: 1-(2-cyanoethyl)-1-[(3-cyanophenyl)methylamino]-5-(5-methylhexyl)-3-(2-thienyl)pyrrolidin-1-ium-3-carbonitrile CAS Name: 1-(2-cyanoethyl)-1-[(3-cyanophenyl)methylamino]-5-(5-methylhexyl)-3-thiophen-2-yl-3-pyrrolidin-1-iumcarbonitrile IUPAC Name: 1-(2-cyanoethyl)-1-[(3-cyanophenyl)methylamino]-5-(5-methylhexyl)-3-thiophen-2-ylpyrrolidin-1-ium-3-carbonitrile Traditional Name: 1-[(3-cyanobenzyl)amino]-1-(2-cyanoethyl)-5-(5-methylhexyl)-3-(2-thienyl)pyrrolidin-1-ium-3-carbonitrile Formula: C27H34N5S+ MolecularWeight: 460.65736

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCC1CC(C[N+]1(CCC#N)NCC2=CC=CC(=C2)C#N)(C#N)C3=CC=CS3

Isomeric SMILES

CC(C)CCCCC1CC(C[N+]1(CCC#N)NCC2=CC=CC(=C2)C#N)(C#N)C3=CC=CS3

InChI

InChI=1S/C27H34N5S/c1-22(2)8-3-4-11-25-17-27(20-30,26-12-6-15-33-26)21-32(25,14-7-13-28)31-19-24-10-5-9-23(16-24)18-29/h5-6,9-10,12,15-16,22,25,31H,3-4,7-8,11,14,17,19,21H2,1-2H3/q+1