About (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride
(2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride (PubChem CID 158851379) has the molecular formula C189H178Cl2N24O14S6+4
and a molecular weight of 3272.96 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride.
Frequently Asked Questions
What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride (CID 158851379) is (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride is C.CN1C(=Cc2cc[n+](-c3ccccc3)c(N3CCN(c4cc(C=C5Sc6ccccc6N5C)cc[n+]4-c4ccccc4)CC3)c2)Sc2ccccc21.O=C(CCCCC[n+]1c(/C=C2\C=C(N3CCN(C4=C/C(=C\c5sc6ccccc6[n+]5CCCCCC(=O)NCCN5C(=O)C=CC5=O)c5ccccc5N4c4ccccc4)CC3)N(c3ccccc3)c3ccccc32)sc2ccccc21)NCCN1C(=O)C=CC1=O.O=C(CCCCC[n+]1c(/C=C2\C=C(N3CCN(C4=C/C(=C\c5sc6ccccc6[n+]5CCCCCC(=O)ON5C(=O)C=CC5=O)c5ccccc5N4c4ccccc4)CC3)N(c3ccccc3)c3ccccc32)sc2ccccc21)ON1C(=O)C=CC1=O.[Cl-].[Cl-].
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride?
The InChIKey is CUODUOISDBNNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H70N10O6S2.C70H62N8O8S2.C44H40N6S2.CH4.2ClH/c85-65(75-39-43-81-69(87)35-36-70(81)88)33-9-3-19-41-79-61-29-15-17-31-63(61)91-73(79)51-53-49-67(83(55-21-5-1-6-22-55)59-27-13-11-25-57(53)59)77-45-47-78(48-46-77)68-50-54(58-26-12-14-28-60(58)84(68)56-23-7-2-8-24-56)52-74-80(62-30-16-18-32-64(62)92-74)42-20-4-10-34-66(86)76-40-44-82-71(89)37-38-72(82)90;79-63-35-36-64(80)77(63)85-69(83)33-9-3-19-39-73-57-29-15-17-31-59(57)87-67(73)47-49-45-61(75(51-21-5-1-6-22-51)55-27-13-11-25-53(49)55)71-41-43-72(44-42-71)62-46-50(54-26-12-14-28-56(54)76(62)52-23-7-2-8-24-52)48-68-74(58-30-16-18-32-60(58)88-68)40-20-4-10-34-70(84)86-78-65(81)37-38-66(78)82;1-45-37-17-9-11-19-39(37)51-43(45)31-33-21-23-49(35-13-5-3-6-14-35)41(29-33)47-25-27-48(28-26-47)42-30-34(22-24-50(42)36-15-7-4-8-16-36)32-44-46(2)38-18-10-12-20-40(38)52-44;;;/h1-2,5-8,11-18,21-32,35-38,49-52H,3-4,9-10,19-20,33-34,39-48H2;1-2,5-8,11-18,21-32,35-38,45-48H,3-4,9-10,19-20,33-34,39-44H2;3-24,29-32H,25-28H2,1-2H3;1H4;2*1H/q;2*+2;;;.
What are the key properties of (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride?
(2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride has a molecular weight of 3272.96 g/mol, XLogP of 26.53, 50 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-(2,5-dioxopyrrol-1-yl)oxy-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoate;N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[2-[(E)-[2-[4-[(4E)-4-[[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1-phenylquinolin-2-yl]piperazin-1-yl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanamide;methane;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride is sourced from PubChem (CID 158851379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).