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

C19H21N2+ — CID 5133678

IUPAC4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine
SMILESCC1=C(C)C(=C2C=CN(C)C=C2)C=C1c1cc[n+](C)cc1
InChIInChI=1S/C19H21N2/c1-14-15(2)19(17-7-11-21(4)12-8-17)13-18(14)16-5-9-20(3)10-6-16/h5-13H,1-4H3/q+1
InChIKeyGQVCMDUVISEBOL-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.51
Rot. Bonds1

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

4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine (PubChem CID 5133678) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine.

Molecular Properties

Compound Name4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine
PubChem CID5133678
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine
SMILESCC1=C(C)C(=C2C=CN(C)C=C2)C=C1c1cc[n+](C)cc1
InChIInChI=1S/C19H21N2/c1-14-15(2)19(17-7-11-21(4)12-8-17)13-18(14)16-5-9-20(3)10-6-16/h5-13H,1-4H3/q+1
InChIKeyGQVCMDUVISEBOL-UHFFFAOYSA-N
XLogP3.51
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine with MolForge

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Related Compounds

1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine
CID 101143332
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
carbanide;1,4-dimethylpyridin-1-ium
CID 158890367
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-bromo-1-methylpyridin-1-ium iodide
CID 12934371
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

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine?
The IUPAC name of 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine (CID 5133678) is 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine.
What is the SMILES notation for 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine?
The canonical SMILES for 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine is CC1=C(C)C(=C2C=CN(C)C=C2)C=C1c1cc[n+](C)cc1.
What is the InChIKey of 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine?
The InChIKey is GQVCMDUVISEBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-14-15(2)19(17-7-11-21(4)12-8-17)13-18(14)16-5-9-20(3)10-6-16/h5-13H,1-4H3/q+1.
What are the key properties of 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine?
4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine has a molecular weight of 277.39 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine is sourced from PubChem (CID 5133678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).