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

C48H66N2O2S2+2 — CID 101168917

IUPAC4-[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
SMILESO=C1C=CC(=CC=C2C=C[NH+](CCCCCCCCCCCSSCCCCCCCCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C48H64N2O2S2/c51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-7-3-1-5-9-13-17-41-53-54-42-18-14-10-6-2-4-8-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(52)30-26-44/h19-34,37-40H,1-18,35-36,41-42H2/p+2
InChIKeyIUWUXQRAFLLBMB-UHFFFAOYSA-P
MW767.20 g/mol
LogP10.34
Rot. Bonds27

About 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

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 (PubChem CID 101168917) has the molecular formula C48H66N2O2S2+2 and a molecular weight of 767.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID101168917
Molecular FormulaC48H66N2O2S2+2
Molecular Weight767.20 g/mol
Exact Mass766.46
IUPAC Name4-[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
SMILESO=C1C=CC(=CC=C2C=C[NH+](CCCCCCCCCCCSSCCCCCCCCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C48H64N2O2S2/c51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-7-3-1-5-9-13-17-41-53-54-42-18-14-10-6-2-4-8-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(52)30-26-44/h19-34,37-40H,1-18,35-36,41-42H2/p+2
InChIKeyIUWUXQRAFLLBMB-UHFFFAOYSA-P
XLogP10.34
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.20
LogP ≤ 510.34
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C=CC(=CC=C2C=C[NH+](CCCCCCCCCCCSSCCCCCCCCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1.
What is the InChIKey of 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?
The InChIKey is IUWUXQRAFLLBMB-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H64N2O2S2/c51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-7-3-1-5-9-13-17-41-53-54-42-18-14-10-6-2-4-8-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(52)30-26-44/h19-34,37-40H,1-18,35-36,41-42H2/p+2.
What are the key properties of 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?
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 has a molecular weight of 767.20 g/mol, XLogP of 10.34, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101168917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).