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

C39H37N2O6S2+ — CID 90848784

IUPAC1,1-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
SMILESC=C(C)C[n+]1ccc(-c2cc[n+](CC(=C)C)cc2)cc1.CCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H16O6S2.C18H22N2/c1-2-13(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;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h3-12,22H,2H2,1H3;5-12H,1,3,13-14H2,2,4H3/q;+2/p-1
InChIKeyQFGCTWOMZHLNAQ-UHFFFAOYSA-M
MW693.87 g/mol
LogP5.47
Rot. Bonds8

About 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

1,1-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 (PubChem CID 90848784) has the molecular formula C39H37N2O6S2+ and a molecular weight of 693.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID90848784
Molecular FormulaC39H37N2O6S2+
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC Name1,1-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
SMILESC=C(C)C[n+]1ccc(-c2cc[n+](CC(=C)C)cc2)cc1.CCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H16O6S2.C18H22N2/c1-2-13(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;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h3-12,22H,2H2,1H3;5-12H,1,3,13-14H2,2,4H3/q;+2/p-1
InChIKeyQFGCTWOMZHLNAQ-UHFFFAOYSA-M
XLogP5.47
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 90848784) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C[n+]1ccc(-c2cc[n+](CC(=C)C)cc2)cc1.CCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is QFGCTWOMZHLNAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16O6S2.C18H22N2/c1-2-13(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;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h3-12,22H,2H2,1H3;5-12H,1,3,13-14H2,2,4H3/q;+2/p-1.
What are the key properties of 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?
1,1-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 has a molecular weight of 693.87 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90848784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).