Molecule ID: 118797942

IUPAC Name: 3-(4-bromophenyl)prop-2-enyl-[2-(isoquinolin-2-ium-5-ylsulfonylamino)ethyl]azanium

Description: The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide.

SMILES: O=S(=O)(NCC[NH2+]CC=Cc1ccc(Br)cc1)c1cccc2c[nH+]ccc12

SELFIES: [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][NH2+1][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][NH1+1][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]

InChI: InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+2

Molecular Properties:
- Polar Surface Area: 85.3 Ų
- LogP: 3.6