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

C31H32N2O2+2 — CID 102278966

IUPAC4-[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
SMILESO=C1C=CC(=CC=C2C=C[NH+](CCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C31H30N2O2/c34-30-12-8-26(9-13-30)4-6-28-16-22-32(23-17-28)20-2-1-3-21-33-24-18-29(19-25-33)7-5-27-10-14-31(35)15-11-27/h4-19,22-25H,1-3,20-21H2/p+2
InChIKeyLANWYSAFOOALEE-UHFFFAOYSA-P
MW464.61 g/mol
LogP3.10
Rot. Bonds8

About 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

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 (PubChem CID 102278966) has the molecular formula C31H32N2O2+2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID102278966
Molecular FormulaC31H32N2O2+2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name4-[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
SMILESO=C1C=CC(=CC=C2C=C[NH+](CCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C31H30N2O2/c34-30-12-8-26(9-13-30)4-6-28-16-22-32(23-17-28)20-2-1-3-21-33-24-18-29(19-25-33)7-5-27-10-14-31(35)15-11-27/h4-19,22-25H,1-3,20-21H2/p+2
InChIKeyLANWYSAFOOALEE-UHFFFAOYSA-P
XLogP3.10
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C=CC(=CC=C2C=C[NH+](CCCCC[NH+]3C=CC(=CC=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1.
What is the InChIKey of 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?
The InChIKey is LANWYSAFOOALEE-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H30N2O2/c34-30-12-8-26(9-13-30)4-6-28-16-22-32(23-17-28)20-2-1-3-21-33-24-18-29(19-25-33)7-5-27-10-14-31(35)15-11-27/h4-19,22-25H,1-3,20-21H2/p+2.
What are the key properties of 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?
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 has a molecular weight of 464.61 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102278966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).