bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole

C148H136N10O24S10+2 — CID 160975319

About bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole

bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole (PubChem CID 160975319) has the molecular formula C148H136N10O24S10+2 and a molecular weight of 2759.43 g/mol. Its IUPAC name is bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole
• PubChem CID: 160975319
• Molecular Formula: C148H136N10O24S10+2
• Molecular Weight: 2759.43 g/mol
• Exact Mass: 2756.69
• IUPAC Name: bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole
• SMILES: C.C.C.C.CC(C)C[n+]1ccc(-c2cc[n+](CC(C)C)cc2)cc1.CCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.CCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccncc2)S(=O)(=O)c2ccccc21.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccncc2)S(=O)(=O)c2ccccc21.[H][H].c1csc(-[n+]2ccc(-c3cc[n+](-c4nccs4)cc3)cc2)n1
• InChI: InChI=1S/2C26H17NO6S2.2C23H18O6S2.C18H26N2.C16H12N4S2.C12H14N2.4CH4.H2/c2*28-25-19-5-1-3-7-21(19)34(30,31)23(25)11-9-17(18-13-15-27-16-14-18)10-12-24-26(29)20-6-2-4-8-22(20)35(24,32)33;2*1-2-15(11-13-20-22(24)16-7-3-5-9-18(16)30(20,26)27)12-14-21-23(25)17-8-4-6-10-19(17)31(21,28)29;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4;1-7-19(15-17-5-11-21-15)8-2-13(1)14-3-9-20(10-4-14)16-18-6-12-22-16;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;;;;/h2*1-16,28H;2*3-14,24H,2H2,1H3;5-12,15-16H,13-14H2,1-4H3;1-12H;3-10H,1-2H3;4*1H4;1H/q;;;;3*+2;;;;;/p-4
• InChIKey: SYUDEEZWXIBOQI-UHFFFAOYSA-J
• XLogP: 21.94
• TPSA: 508.48 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2759.43
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole?

The IUPAC name of bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole (CID 160975319) is bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole.

What is the SMILES notation for bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole?

The canonical SMILES for bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole is C.C.C.C.CC(C)C[n+]1ccc(-c2cc[n+](CC(C)C)cc2)cc1.CCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.CCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccncc2)S(=O)(=O)c2ccccc21.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccncc2)S(=O)(=O)c2ccccc21.[H][H].c1csc(-[n+]2ccc(-c3cc[n+](-c4nccs4)cc3)cc2)n1.

What is the InChIKey of bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole?

The InChIKey is SYUDEEZWXIBOQI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C26H17NO6S2.2C23H18O6S2.C18H26N2.C16H12N4S2.C12H14N2.4CH4.H2/c2*28-25-19-5-1-3-7-21(19)34(30,31)23(25)11-9-17(18-13-15-27-16-14-18)10-12-24-26(29)20-6-2-4-8-22(20)35(24,32)33;2*1-2-15(11-13-20-22(24)16-7-3-5-9-18(16)30(20,26)27)12-14-21-23(25)17-8-4-6-10-19(17)31(21,28)29;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4;1-7-19(15-17-5-11-21-15)8-2-13(1)14-3-9-20(10-4-14)16-18-6-12-22-16;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;;;;/h2*1-16,28H;2*3-14,24H,2H2,1H3;5-12,15-16H,13-14H2,1-4H3;1-12H;3-10H,1-2H3;4*1H4;1H/q;;;;3*+2;;;;;/p-4.

What are the key properties of bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole?

bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole has a molecular weight of 2759.43 g/mol, XLogP of 21.94, 25 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);bis(2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);methane;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;molecular hydrogen;2-[4-[1-(1,3-thiazol-2-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1,3-thiazole is sourced from PubChem (CID 160975319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).