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

C32H34N2O2+2 — CID 102032333

IUPAC4-[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
SMILESCC(CCC(C)[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1)[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
InChIInChI=1S/C32H32N2O2/c1-25(33-21-17-29(18-22-33)7-5-27-9-13-31(35)14-10-27)3-4-26(2)34-23-19-30(20-24-34)8-6-28-11-15-32(36)16-12-28/h5-26H,3-4H2,1-2H3/p+2
InChIKeyHYYKBBOQDBSLTD-UHFFFAOYSA-P
MW478.64 g/mol
LogP3.49
Rot. Bonds7

About 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

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 (PubChem CID 102032333) has the molecular formula C32H34N2O2+2 and a molecular weight of 478.64 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]hexan-2-yl]-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]hexan-2-yl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID102032333
Molecular FormulaC32H34N2O2+2
Molecular Weight478.64 g/mol
Exact Mass478.26
IUPAC Name4-[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
SMILESCC(CCC(C)[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1)[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
InChIInChI=1S/C32H32N2O2/c1-25(33-21-17-29(18-22-33)7-5-27-9-13-31(35)14-10-27)3-4-26(2)34-23-19-30(20-24-34)8-6-28-11-15-32(36)16-12-28/h5-26H,3-4H2,1-2H3/p+2
InChIKeyHYYKBBOQDBSLTD-UHFFFAOYSA-P
XLogP3.49
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 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]hexan-2-yl]-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]hexan-2-yl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one (CID 102032333) is 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.
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]hexan-2-yl]-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]hexan-2-yl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one is CC(CCC(C)[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1)[NH+]1C=CC(=CC=C2C=CC(=O)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]hexan-2-yl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is HYYKBBOQDBSLTD-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H32N2O2/c1-25(33-21-17-29(18-22-33)7-5-27-9-13-31(35)14-10-27)3-4-26(2)34-23-19-30(20-24-34)8-6-28-11-15-32(36)16-12-28/h5-26H,3-4H2,1-2H3/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]hexan-2-yl]-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]hexan-2-yl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 478.64 g/mol, XLogP of 3.49, 7 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]hexan-2-yl]-1H-pyridin-1-ium-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102032333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).