bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium

C124H117N6O18S6+3 — CID 90947754

About bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium

bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 90947754) has the molecular formula C124H117N6O18S6+3 and a molecular weight of 2171.73 g/mol. Its IUPAC name is bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
• PubChem CID: 90947754
• Molecular Formula: C124H117N6O18S6+3
• Molecular Weight: 2171.73 g/mol
• Exact Mass: 2169.67
• IUPAC Name: bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
• SMILES: C=C(C)C[n+]1ccc(-c2cc[n+](CC(=C)C)cc2)cc1.CC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.CC(C)C[n+]1ccc(-c2cc[n+](CC(C)C)cc2)cc1.CC(c1ccccc1)[n+]1ccc(-c2cc[n+](C(C)c3ccccc3)cc2)cc1.CCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.CCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C26H26N2.2C21H16O6S2.C20H14O6S2.C18H26N2.C18H22N2/c1-21(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;2*1-2-13(11-18-20(22)14-7-3-5-9-16(14)28(18,24)25)12-19-21(23)15-8-4-6-10-17(15)29(19,26)27;1-12(10-17-19(21)13-6-2-4-8-15(13)27(17,23)24)11-18-20(22)14-7-3-5-9-16(14)28(18,25)26;2*1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h3-22H,1-2H3;2*3-12,22H,2H2,1H3;2-11,21H,1H3;5-12,15-16H,13-14H2,1-4H3;5-12H,1,3,13-14H2,2,4H3/q+2;;;;2*+2/p-3
• InChIKey: IVFZEJLFBILNAO-UHFFFAOYSA-K
• XLogP: 18.26
• TPSA: 348.51 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.73
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The IUPAC name of bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 90947754) is bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

What is the SMILES notation for bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The canonical SMILES for bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium is C=C(C)C[n+]1ccc(-c2cc[n+](CC(=C)C)cc2)cc1.CC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.CC(C)C[n+]1ccc(-c2cc[n+](CC(C)C)cc2)cc1.CC(c1ccccc1)[n+]1ccc(-c2cc[n+](C(C)c3ccccc3)cc2)cc1.CCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.CCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The InChIKey is IVFZEJLFBILNAO-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H26N2.2C21H16O6S2.C20H14O6S2.C18H26N2.C18H22N2/c1-21(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;2*1-2-13(11-18-20(22)14-7-3-5-9-16(14)28(18,24)25)12-19-21(23)15-8-4-6-10-17(15)29(19,26)27;1-12(10-17-19(21)13-6-2-4-8-15(13)27(17,23)24)11-18-20(22)14-7-3-5-9-16(14)28(18,25)26;2*1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h3-22H,1-2H3;2*3-12,22H,2H2,1H3;2-11,21H,1H3;5-12,15-16H,13-14H2,1-4H3;5-12H,1,3,13-14H2,2,4H3/q+2;;;;2*+2/p-3.

What are the key properties of bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 2171.73 g/mol, XLogP of 18.26, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1-dioxo-2-[2-[(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]but-1-enyl]-1-benzothiophen-3-olate);1-(2-methylprop-2-enyl)-4-[1-(2-methylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 90947754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).