1,1-dioxo-2-[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

C33H27N2O6S2+ — CID 90849332

IUPAC1,1-dioxo-2-[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=CC=CC2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H14O6S2.C12H14N2/c22-20-14-8-4-6-10-16(14)28(24,25)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)29(19,26)27;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-13,22H;3-10H,1-2H3/q;+2/p-1
InChIKeyLTLXXWIMKWOYDB-UHFFFAOYSA-M
MW611.72 g/mol
LogP3.17
Rot. Bonds4

About 1,1-dioxo-2-[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-[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 90849332) has the molecular formula C33H27N2O6S2+ and a molecular weight of 611.72 g/mol. Its IUPAC name is 1,1-dioxo-2-[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-[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 CID90849332
Molecular FormulaC33H27N2O6S2+
Molecular Weight611.72 g/mol
Exact Mass611.13
IUPAC Name1,1-dioxo-2-[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=CC=CC2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H14O6S2.C12H14N2/c22-20-14-8-4-6-10-16(14)28(24,25)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)29(19,26)27;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-13,22H;3-10H,1-2H3/q;+2/p-1
InChIKeyLTLXXWIMKWOYDB-UHFFFAOYSA-M
XLogP3.17
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 53.17
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-[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-[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 90849332) is 1,1-dioxo-2-[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-[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-[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=CC=CC2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2-[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 LTLXXWIMKWOYDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14O6S2.C12H14N2/c22-20-14-8-4-6-10-16(14)28(24,25)18(20)12-2-1-3-13-19-21(23)15-9-5-7-11-17(15)29(19,26)27;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h1-13,22H;3-10H,1-2H3/q;+2/p-1.
What are the key properties of 1,1-dioxo-2-[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-[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 611.72 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[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 90849332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).