4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one

C28H27N2O2+ — CID 158242497

IUPAC4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1.C[n+]1ccc(/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/2C14H13NO/c2*1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12/h2*2-11H,1H3/p+1
InChIKeyKHHMUCLLDVHJEF-UHFFFAOYSA-O
MW423.54 g/mol
LogP4.89
Rot. Bonds3

About 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one

4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 158242497) has the molecular formula C28H27N2O2+ and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID158242497
Molecular FormulaC28H27N2O2+
Molecular Weight423.54 g/mol
Exact Mass423.21
IUPAC Name4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1.C[n+]1ccc(/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/2C14H13NO/c2*1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12/h2*2-11H,1H3/p+1
InChIKeyKHHMUCLLDVHJEF-UHFFFAOYSA-O
XLogP4.89
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(2E,4E)-5-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]pyridine
CID 58814520
1-methyl-4-[(2E,4E,6E,8E,10E,12E)-13-(1-methylpyridin-1-ium-4-yl)trideca-2,4,6,8,10,12-hexaenylidene]pyridine
CID 177457050
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5339483
4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol;triiodovanadium
CID 157160802
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol;hydroiodide
CID 126960791
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 129309736
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
4-[(E)-2-(4-chlorophenyl)ethenyl]phenol
CID 5376643
1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
CID 11506100
methanol;2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide
CID 139055816

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 158242497) is 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1.C[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is KHHMUCLLDVHJEF-UHFFFAOYSA-O. The full InChI is InChI=1S/2C14H13NO/c2*1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12/h2*2-11H,1H3/p+1.
What are the key properties of 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one?
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 423.54 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 158242497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).