3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propan-1-one

Systemtic Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propan-1-one Openeye Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]propan-1-one CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]-1-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]-1-propanone IUPAC Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propan-1-one Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]propan-1-one Formula: C25H35N4O3S+ MolecularWeight: 471.6354

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)N3CC[NH+](CC3)CC4=CC=NC=C4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)N3CC[NH+](CC3)CC4=CC=NC=C4

InChI

InChI=1S/C25H34N4O3S/c30-25(28-19-17-27(18-20-28)21-23-11-13-26-14-12-23)10-7-22-5-8-24(9-6-22)33(31,32)29-15-3-1-2-4-16-29/h5-6,8-9,11-14H,1-4,7,10,15-21H2/p+1