2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide

C18H19IN2O — CID 14274128

IUPAC2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide
SMILESCC1C(=O)C(=C2C=CN(C)C=C2)C=C1c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C18H19N2O.HI/c1-13-16(14-4-8-19(2)9-5-14)12-17(18(13)21)15-6-10-20(3)11-7-15;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyHZXQWWWROPXOIB-UHFFFAOYSA-M
MW406.27 g/mol
LogP-0.61
Rot. Bonds1

About 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide

2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide (PubChem CID 14274128) has the molecular formula C18H19IN2O and a molecular weight of 406.27 g/mol. Its IUPAC name is 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide.

Molecular Properties

Compound Name2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide
PubChem CID14274128
Molecular FormulaC18H19IN2O
Molecular Weight406.27 g/mol
Exact Mass406.05
IUPAC Name2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide
SMILESCC1C(=O)C(=C2C=CN(C)C=C2)C=C1c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C18H19N2O.HI/c1-13-16(14-4-8-19(2)9-5-14)12-17(18(13)21)15-6-10-20(3)11-7-15;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyHZXQWWWROPXOIB-UHFFFAOYSA-M
XLogP-0.61
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide with MolForge

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Launch Full Analysis

Related Compounds

3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide
CID 14274127
4-[2,3-dimethyl-4-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]-1-methylpyridine
CID 5133678
1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine
CID 101143332
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide
CID 131667969
iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
CID 25200058
2,6-dimethyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 11550271
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
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
1-methyl-4-[(2E,4E)-5-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]pyridine
CID 58814520
2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one
CID 101172540
3,6-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]pyridazine
CID 100924628
4-(4-chlorophenyl)-1-methylpyridin-1-ium
CID 24799632

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide?
The IUPAC name of 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide (CID 14274128) is 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide.
What is the SMILES notation for 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide?
The canonical SMILES for 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide is CC1C(=O)C(=C2C=CN(C)C=C2)C=C1c1cc[n+](C)cc1.[I-].
What is the InChIKey of 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide?
The InChIKey is HZXQWWWROPXOIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2O.HI/c1-13-16(14-4-8-19(2)9-5-14)12-17(18(13)21)15-6-10-20(3)11-7-15;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide?
2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide has a molecular weight of 406.27 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)cyclopent-3-en-1-one iodide is sourced from PubChem (CID 14274128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).