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

C40H41N2O7S2+ — CID 90997493

IUPAC2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC(C)C[n+]1ccc(-c2cc[n+](CC(C)C)cc2)cc1.COC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H16O7S2.C18H26N2/c1-29-14(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;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h2-13,23H,1H3;5-12,15-16H,13-14H2,1-4H3/q;+2/p-1
InChIKeySEEYAAWGPGVAPD-UHFFFAOYSA-M
MW725.91 g/mol
LogP5.38
Rot. Bonds9

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

2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 90997493) has the molecular formula C40H41N2O7S2+ and a molecular weight of 725.91 g/mol. Its IUPAC name is 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID90997493
Molecular FormulaC40H41N2O7S2+
Molecular Weight725.91 g/mol
Exact Mass725.23
IUPAC Name2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC(C)C[n+]1ccc(-c2cc[n+](CC(C)C)cc2)cc1.COC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H16O7S2.C18H26N2/c1-29-14(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;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h2-13,23H,1H3;5-12,15-16H,13-14H2,1-4H3/q;+2/p-1
InChIKeySEEYAAWGPGVAPD-UHFFFAOYSA-M
XLogP5.38
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.91
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 90997493) is 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium is CC(C)C[n+]1ccc(-c2cc[n+](CC(C)C)cc2)cc1.COC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is SEEYAAWGPGVAPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16O7S2.C18H26N2/c1-29-14(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;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h2-13,23H,1H3;5-12,15-16H,13-14H2,1-4H3/q;+2/p-1.
What are the key properties of 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium?
2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 725.91 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 90997493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).