1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine

C17H17N2+ — CID 101143332

IUPAC1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine
SMILESCN1C=CC(=C2C=CC(c3cc[n+](C)cc3)=C2)C=C1
InChIInChI=1S/C17H17N2/c1-18-9-5-14(6-10-18)16-3-4-17(13-16)15-7-11-19(2)12-8-15/h3-13H,1-2H3/q+1
InChIKeyYHOZKMZFPSOARO-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.73
Rot. Bonds1

About 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine

1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine (PubChem CID 101143332) has the molecular formula C17H17N2+ and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine.

Molecular Properties

Compound Name1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine
PubChem CID101143332
Molecular FormulaC17H17N2+
Molecular Weight249.34 g/mol
Exact Mass249.14
IUPAC Name1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine
SMILESCN1C=CC(=C2C=CC(c3cc[n+](C)cc3)=C2)C=C1
InChIInChI=1S/C17H17N2/c1-18-9-5-14(6-10-18)16-3-4-17(13-16)15-7-11-19(2)12-8-15/h3-13H,1-2H3/q+1
InChIKeyYHOZKMZFPSOARO-UHFFFAOYSA-N
XLogP2.73
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine
CID 5133678
2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide
CID 14274128
3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide
CID 14274127
iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
CID 25200058
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
2,6-dimethyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 11550271
2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine
CID 164545240
4-(4-chlorophenyl)-1-methylpyridin-1-ium
CID 24799632
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-methyl-4-[1-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 157277312
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
2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione
CID 101172539

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine?
The IUPAC name of 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine (CID 101143332) is 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine.
What is the SMILES notation for 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine?
The canonical SMILES for 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine is CN1C=CC(=C2C=CC(c3cc[n+](C)cc3)=C2)C=C1.
What is the InChIKey of 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine?
The InChIKey is YHOZKMZFPSOARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2/c1-18-9-5-14(6-10-18)16-3-4-17(13-16)15-7-11-19(2)12-8-15/h3-13H,1-2H3/q+1.
What are the key properties of 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine?
1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine has a molecular weight of 249.34 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine is sourced from PubChem (CID 101143332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).