3-(phenylmethyl)-7-(2-piperidin-4-ylethyl)-3-sulfanyl-1,2,4,5-tetrahydro-3-benzazepin-3-ium

Systemtic Name: 3-(phenylmethyl)-7-(2-piperidin-4-ylethyl)-3-sulfanyl-1,2,4,5-tetrahydro-3-benzazepin-3-ium Openeye Name: 3-benzyl-7-[2-(4-piperidyl)ethyl]-3-sulfanyl-1,2,4,5-tetrahydro-3-benzazepin-3-ium CAS Name: 3-mercapto-3-(phenylmethyl)-7-[2-(4-piperidinyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-ium IUPAC Name: 3-benzyl-7-(2-piperidin-4-ylethyl)-3-sulfanyl-1,2,4,5-tetrahydro-3-benzazepin-3-ium Traditional Name: 3-benzyl-3-mercapto-7-[2-(4-piperidyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-ium Formula: C24H33N2S+ MolecularWeight: 381.59722

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1CCC2=CC3=C(CC[N+](CC3)(CC4=CC=CC=C4)S)C=C2

Isomeric SMILES

C1CNCCC1CCC2=CC3=C(CC[N+](CC3)(CC4=CC=CC=C4)S)C=C2

InChI

InChI=1S/C24H33N2S/c27-26(19-22-4-2-1-3-5-22)16-12-23-9-8-21(18-24(23)13-17-26)7-6-20-10-14-25-15-11-20/h1-5,8-9,18,20,25,27H,6-7,10-17,19H2/q+1