ToTo-1 tetracation
3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
Molecular Identity
ToTo-1 tetracation
3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
PubChem CID: 5289489
ToTo-1(4+) is the tetracation of ToTo-1 dye. It has a role as a fluorochrome. It is a quaternary ammonium ion, a cyanine dye, a quinolinium ion and a benzothiazolium ion.
2D Structure
Properties
C49H58N6S2+4
Molecular Formula
795.20
Molecular Weight
g/mol
794.4164
Exact Mass
Da
10.4
XLogP
Above Lipinski threshold
64.8
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
1260
Complexity
SMILES
Canonical SMILES
SMILES: CN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]5=CC=C(C6=CC=CC=C65)C=C7N(C8=CC=CC=C8S7)CIsomeric SMILES
SMILES: CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18Synonyms(7)
1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUMToTo-1 cationToTo-1 tetracationTOTQ271236921,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to ToTo-1 tetracation
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