1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

C39H31N2O6S2+ — CID 90811797

IUPAC1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C27H18O6S2.C12H14N2/c28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-17,28H;3-10H,1-2H3/q;+2/p-1
InChIKeyQJYJYGCGIFQHNZ-UHFFFAOYSA-M
MW687.82 g/mol
LogP4.70
Rot. Bonds5

About 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 90811797) has the molecular formula C39H31N2O6S2+ and a molecular weight of 687.82 g/mol. Its IUPAC name is 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID90811797
Molecular FormulaC39H31N2O6S2+
Molecular Weight687.82 g/mol
Exact Mass687.16
IUPAC Name1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C27H18O6S2.C12H14N2/c28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-17,28H;3-10H,1-2H3/q;+2/p-1
InChIKeyQJYJYGCGIFQHNZ-UHFFFAOYSA-M
XLogP4.70
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (CID 90811797) is 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is QJYJYGCGIFQHNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H18O6S2.C12H14N2/c28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-17,28H;3-10H,1-2H3/q;+2/p-1.
What are the key properties of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 687.82 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 90811797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).