4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one

C52H74N2O2S2+2 — CID 101091300

IUPAC4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=CC=C2C=C[NH+](CCCCCCCCCCCCCSSCCCCCCCCCCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C52H72N2O2S2/c55-51-31-27-47(28-32-51)23-25-49-35-41-53(42-36-49)39-19-15-11-7-3-1-5-9-13-17-21-45-57-58-46-22-18-14-10-6-2-4-8-12-16-20-40-54-43-37-50(38-44-54)26-24-48-29-33-52(56)34-30-48/h23-38,41-44H,1-22,39-40,45-46H2/p+2
InChIKeyIHWZTXJSKWUZFO-UHFFFAOYSA-P
MW823.31 g/mol
LogP11.90
Rot. Bonds31

About 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one

4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 101091300) has the molecular formula C52H74N2O2S2+2 and a molecular weight of 823.31 g/mol. Its IUPAC name is 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID101091300
Molecular FormulaC52H74N2O2S2+2
Molecular Weight823.31 g/mol
Exact Mass822.52
IUPAC Name4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=CC=C2C=C[NH+](CCCCCCCCCCCCCSSCCCCCCCCCCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C52H72N2O2S2/c55-51-31-27-47(28-32-51)23-25-49-35-41-53(42-36-49)39-19-15-11-7-3-1-5-9-13-17-21-45-57-58-46-22-18-14-10-6-2-4-8-12-16-20-40-54-43-37-50(38-44-54)26-24-48-29-33-52(56)34-30-48/h23-38,41-44H,1-22,39-40,45-46H2/p+2
InChIKeyIHWZTXJSKWUZFO-UHFFFAOYSA-P
XLogP11.90
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.31
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101018848
4-[2-[1-[13-[13-[4-[2-(4-Oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 101091301
4-[2-[1-[11-[11-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 101168917
4-[2-[1-[11-[11-[4-[2-(4-Oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]undecyldisulfanyl]undecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 101168918
4-[2-[1-[5-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]hexan-2-yl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 102032333
4-[2-[1-[5-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]pentyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 102278966

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one (CID 101091300) is 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one is O=C1C=CC(=CC=C2C=C[NH+](CCCCCCCCCCCCCSSCCCCCCCCCCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1.
What is the InChIKey of 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is IHWZTXJSKWUZFO-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H72N2O2S2/c55-51-31-27-47(28-32-51)23-25-49-35-41-53(42-36-49)39-19-15-11-7-3-1-5-9-13-17-21-45-57-58-46-22-18-14-10-6-2-4-8-12-16-20-40-54-43-37-50(38-44-54)26-24-48-29-33-52(56)34-30-48/h23-38,41-44H,1-22,39-40,45-46H2/p+2.
What are the key properties of 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 823.31 g/mol, XLogP of 11.90, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-pyridin-1-ium-1-yl]tridecyldisulfanyl]tridecyl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101091300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).