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ToTo-1(4+)

PropertiesImage
MNX_IDMNXM161718 Image of MNXM161718
referencechebi:52929
formulaC49H58N6S2
global charge4
mol weight795.179
InChIKeyRUIOCPBCVXVVMB-UHFFFAOYSA-N
InChIInChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
SMILESCN1C(=CC2=CC=[N+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]3=CC=C(C=C4SC5=C(C=CC=C5)N4C)C4=C3C=CC=C4)C3=C2C=CC=C3)SC2=C1C=CC=C2
MNX internals
InChI (mnx)InChI=1/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4 Image of MNXM161718
SMILES (mnx)[CH3:1][N+:50]1=[C:48]([CH:36]=[C:38]2[CH:26]=[CH:30][N:52]([CH2:28][CH2:15][CH2:32][N+:54]([CH3:3])([CH3:4])[CH2:34][CH2:17][CH2:35][N+:55]([CH3:5])([CH3:6])[CH2:33][CH2:16][CH2:29][N:53]3[CH:31]=[CH:27][C:39](=[CH:37][C:49]4=[N+:51]([CH3:2])[C:45]5=[CH:23][CH:12]=[CH:14][CH:25]=[C:47]5[S:57]4)[C:41]4=[CH:19][CH:8]=[CH:10][CH:21]=[C:43]43)[C:42]3=[CH:20][CH:9]=[CH:7][CH:18]=[C:40]23)[S:56][C:46]2=[CH:24][CH:13]=[CH:11][CH:22]=[C:44]21
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:52929
chebi:52929
RUIOCPBCVXVVMB-UHFFFAOYSA-N 		ToTo-1(4+)
1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}
ToTo-1 cation
ToTo-1 tetracation