1-(phenylmethyl)-4-[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]piperazine-1,4-diium

Systemtic Name: 1-(phenylmethyl)-4-[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]piperazine-1,4-diium Openeye Name: 1-benzyl-4-[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]piperazine-1,4-diium CAS Name: 1-(phenylmethyl)-4-[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]piperazine-1,4-diium IUPAC Name: 1-benzyl-4-[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]piperazine-1,4-diium Traditional Name: 1-benzyl-4-[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]piperazine-1,4-diium Formula: C21H28N2S+2 MolecularWeight: 340.52542

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C2=CC=CC=C2SC1)[NH+]3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

C1C[C@H](C2=CC=CC=C2SC1)[NH+]3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2/p+2/t20-/m1/s1