1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium

C141H117N6O21S6+3 — CID 91137255

About 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium

1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 91137255) has the molecular formula C141H117N6O21S6+3 and a molecular weight of 2423.91 g/mol. Its IUPAC name is 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
• PubChem CID: 91137255
• Molecular Formula: C141H117N6O21S6+3
• Molecular Weight: 2423.91 g/mol
• Exact Mass: 2421.66
• IUPAC Name: 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
• SMILES: CC(c1ccccc1)[n+]1ccc(-c2cc[n+](C(C)c3ccccc3)cc2)cc1.COC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.COC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)Oc2ccccc2)S(=O)(=O)c2ccccc21.c1ccc(CC[n+]2ccc(-c3cc[n+](CCc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C27H18O7S2.2C26H26N2.2C22H16O7S2.C18H18N2/c28-26-20-10-4-6-12-22(20)35(30,31)24(26)16-14-19(34-18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)36(25,32)33;1-21(23-9-5-3-6-10-23)27-17-13-25(14-18-27)26-15-19-28(20-16-26)22(2)24-11-7-4-8-12-24;1-3-7-23(8-4-1)11-17-27-19-13-25(14-20-27)26-15-21-28(22-16-26)18-12-24-9-5-2-6-10-24;2*1-29-14(10-12-19-21(23)15-6-2-4-8-17(15)30(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)31(20,27)28;1-19-11-7-17(8-12-19)18-9-13-20(14-10-18)15-16-5-3-2-4-6-16/h1-17,28H;3-22H,1-2H3;1-10,13-16,19-22H,11-12,17-18H2;2*2-13,23H,1H3;2-14H,15H2,1H3/q;2*+2;;;+2/p-3
• InChIKey: WOIMKVXPSOMHRT-UHFFFAOYSA-K
• XLogP: 19.94
• TPSA: 376.20 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2423.91
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The IUPAC name of 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 91137255) is 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

What is the SMILES notation for 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The canonical SMILES for 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium is CC(c1ccccc1)[n+]1ccc(-c2cc[n+](C(C)c3ccccc3)cc2)cc1.COC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.COC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)Oc2ccccc2)S(=O)(=O)c2ccccc21.c1ccc(CC[n+]2ccc(-c3cc[n+](CCc4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The InChIKey is WOIMKVXPSOMHRT-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H18O7S2.2C26H26N2.2C22H16O7S2.C18H18N2/c28-26-20-10-4-6-12-22(20)35(30,31)24(26)16-14-19(34-18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)36(25,32)33;1-21(23-9-5-3-6-10-23)27-17-13-25(14-18-27)26-15-19-28(20-16-26)22(2)24-11-7-4-8-12-24;1-3-7-23(8-4-1)11-17-27-19-13-25(14-20-27)26-15-21-28(22-16-26)18-12-24-9-5-2-6-10-24;2*1-29-14(10-12-19-21(23)15-6-2-4-8-17(15)30(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)31(20,27)28;1-19-11-7-17(8-12-19)18-9-13-20(14-10-18)15-16-5-3-2-4-6-16/h1-17,28H;3-22H,1-2H3;1-10,13-16,19-22H,11-12,17-18H2;2*2-13,23H,1H3;2-14H,15H2,1H3/q;2*+2;;;+2/p-3.

What are the key properties of 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 2423.91 g/mol, XLogP of 19.94, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1,1-dioxo-2-[3-phenoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;bis(2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate);1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 91137255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).