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BoBo-1

PropertiesImage
MNX_IDMNXM119858 Image of MNXM119858
referencechebi:51878
formulaC41H54I4N6S2
global charge0
mol weight1202.675
InChIKeyTYBKADJAOBUHAD-UHFFFAOYSA-J
InChIInChI=1S/C41H54N6S2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4
SMILESC[N+]1=C(C=C2C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN3C=CC(=CC4=[N+](C)C5=C(C=CC=C5)S4)C=C3)C=C2)SC2=CC=CC=C21.[I-].[I-].[I-].[I-]
MNX internals
InChI (mnx)InChI=1/C41H54N6S2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;; Image of MNXM119858
SMILES (mnx)[CH3:1][N+:42]1=[C:40]([CH:32]=[C:34]2[CH:18]=[CH:24][N:44]([CH2:22][CH2:11][CH2:28][N+:46]([CH3:3])([CH3:4])[CH2:30][CH2:13][CH2:31][N+:47]([CH3:5])([CH3:6])[CH2:29][CH2:12][CH2:23][N:45]3[CH:26]=[CH:20][C:35](=[CH:33][C:41]4=[N+:43]([CH3:2])[C:37]5=[CH:15][CH:8]=[CH:10][CH:17]=[C:39]5[S:49]4)[CH:21]=[CH:27]3)[CH:25]=[CH:19]2)[S:48][C:38]2=[CH:16][CH:9]=[CH:7][CH:14]=[C:36]21.[IH:50].[IH:51].[IH:52].[IH:53]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:51878
chebi:51878
TYBKADJAOBUHAD-UHFFFAOYSA-J 		BoBo-1
2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide