Molecule ID: 49791941

IUPAC Name: (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol;dibromide

Description: The molecule is the bromide salt of alcuronium. It has a role as a drug allergen. It is an organic salt and an organic bromide salt. It contains an alcuronium.

SMILES: C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Br-].[Br-]

SELFIES: [C][=C][C][N@@+1][C][C][C@@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/C][=C][/C@H1][C][C@H1][C@@][Branch2][Ring1][C][C][C][N@@+1][Ring1][Branch1][Branch1][Ring2][C][C][=C][C][/C][Ring1][N][=C][/C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring2][C][/C][=C][Branch2][Ring1][=Branch1][/C@@H1][Branch1][=Branch2][C][C@@H1][Ring2][Ring2][Branch1][Ring2][Ring2][Branch2][/C][=Branch1][Ring2][=C][\C][O][C][Ring2][Ring2][=N][C@H1][Ring2][Ring2][Ring2][Ring2][Ring2][O][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][#C].[Br-1].[Br-1]

InChI: InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1

Molecular Properties:
- Polar Surface Area: 46.9 Ų
- LogP: nan