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

C44H42N3O6S2+ — CID 90716877

IUPAC1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccncc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C26H17NO6S2.C18H26N2/c28-25-19-5-1-3-7-21(19)34(30,31)23(25)11-9-17(18-13-15-27-16-14-18)10-12-24-26(29)20-6-2-4-8-22(20)35(24,32)33;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h1-16,28H;5-12,15-16H,13-14H2,1-4H3/q;+2/p-1
InChIKeyRMGGLVWFDQHUAB-UHFFFAOYSA-M
MW772.97 g/mol
LogP6.33
Rot. Bonds9

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

1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 90716877) has the molecular formula C44H42N3O6S2+ and a molecular weight of 772.97 g/mol. Its IUPAC name is 1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID90716877
Molecular FormulaC44H42N3O6S2+
Molecular Weight772.97 g/mol
Exact Mass772.25
IUPAC Name1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccncc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C26H17NO6S2.C18H26N2/c28-25-19-5-1-3-7-21(19)34(30,31)23(25)11-9-17(18-13-15-27-16-14-18)10-12-24-26(29)20-6-2-4-8-22(20)35(24,32)33;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h1-16,28H;5-12,15-16H,13-14H2,1-4H3/q;+2/p-1
InChIKeyRMGGLVWFDQHUAB-UHFFFAOYSA-M
XLogP6.33
TPSA129.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.97
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 90716877) is 1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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 1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccncc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is RMGGLVWFDQHUAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H17NO6S2.C18H26N2/c28-25-19-5-1-3-7-21(19)34(30,31)23(25)11-9-17(18-13-15-27-16-14-18)10-12-24-26(29)20-6-2-4-8-22(20)35(24,32)33;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h1-16,28H;5-12,15-16H,13-14H2,1-4H3/q;+2/p-1.
What are the key properties of 1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium?
1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 772.97 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[3-pyridin-4-yl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 90716877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).