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

C40H37N2O8S2+ — CID 90814398

IUPAC1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
SMILESC#COCC[n+]1ccc(-c2cc[n+](CCOCC)cc2)cc1.CC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H16O6S2.C18H22N2O2/c1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28;1-3-21-15-13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16-22-4-2/h2-13,23H,1H3;1,5-12H,4,13-16H2,2H3/q;+2/p-1
InChIKeyQBZFGWBWLQMFSV-UHFFFAOYSA-M
MW737.88 g/mol
LogP4.13
Rot. Bonds11

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

1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate (PubChem CID 90814398) has the molecular formula C40H37N2O8S2+ and a molecular weight of 737.88 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
PubChem CID90814398
Molecular FormulaC40H37N2O8S2+
Molecular Weight737.88 g/mol
Exact Mass737.20
IUPAC Name1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
SMILESC#COCC[n+]1ccc(-c2cc[n+](CCOCC)cc2)cc1.CC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H16O6S2.C18H22N2O2/c1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28;1-3-21-15-13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16-22-4-2/h2-13,23H,1H3;1,5-12H,4,13-16H2,2H3/q;+2/p-1
InChIKeyQBZFGWBWLQMFSV-UHFFFAOYSA-M
XLogP4.13
TPSA134.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.88
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?
The IUPAC name of 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate (CID 90814398) is 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?
The canonical SMILES for 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate is C#COCC[n+]1ccc(-c2cc[n+](CCOCC)cc2)cc1.CC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?
The InChIKey is QBZFGWBWLQMFSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16O6S2.C18H22N2O2/c1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28;1-3-21-15-13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16-22-4-2/h2-13,23H,1H3;1,5-12H,4,13-16H2,2H3/q;+2/p-1.
What are the key properties of 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?
1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate has a molecular weight of 737.88 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-[1-(2-ethynoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate is sourced from PubChem (CID 90814398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).