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

C23H21IN2O — CID 14274127

IUPAC3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide
SMILESCN1C=CC(=C2C=C(c3cc[n+](C)cc3)C(c3ccccc3)C2=O)C=C1.[I-]
InChIInChI=1S/C23H21N2O.HI/c1-24-12-8-17(9-13-24)20-16-21(18-10-14-25(2)15-11-18)23(26)22(20)19-6-4-3-5-7-19;/h3-16,22H,1-2H3;1H/q+1;/p-1
InChIKeyZLOMHSIAONDRRX-UHFFFAOYSA-M
MW468.34 g/mol
LogP0.53
Rot. Bonds2

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

3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide (PubChem CID 14274127) has the molecular formula C23H21IN2O and a molecular weight of 468.34 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide
PubChem CID14274127
Molecular FormulaC23H21IN2O
Molecular Weight468.34 g/mol
Exact Mass468.07
IUPAC Name3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide
SMILESCN1C=CC(=C2C=C(c3cc[n+](C)cc3)C(c3ccccc3)C2=O)C=C1.[I-]
InChIInChI=1S/C23H21N2O.HI/c1-24-12-8-17(9-13-24)20-16-21(18-10-14-25(2)15-11-18)23(26)22(20)19-6-4-3-5-7-19;/h3-16,22H,1-2H3;1H/q+1;/p-1
InChIKeyZLOMHSIAONDRRX-UHFFFAOYSA-M
XLogP0.53
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 50.53
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 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine
CID 101143332
1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium
CID 20677988
(5R)-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 817582
5-chloro-1-methyl-3-phenyl-3H-indol-2-one
CID 56690292
4,5-dimethyl-3-phenylcyclopent-2-en-1-one
CID 139667447
1-methyl-2,6-dioxo-5-phenyl-5H-pyrimidin-4-olate
CID 20502779
1,2-dimethyl-3,5-diphenyl-3,4-dihydropyrazol-1-ium iodide
CID 12785925
2-(1-methyl-4-pyridinylidene)benzimidazole
CID 12614921
N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
CID 177045461
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049
2-amino-1-methyl-4-phenyl-4H-imidazol-5-one
CID 54021123
(1S,4S,5R)-2-methyl-4,6-diphenyl-2-azabicyclo[3.2.0]hept-6-en-3-one
CID 11300330

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide?
The IUPAC name of 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide (CID 14274127) is 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide?
The canonical SMILES for 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide is CN1C=CC(=C2C=C(c3cc[n+](C)cc3)C(c3ccccc3)C2=O)C=C1.[I-].
What is the InChIKey of 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide?
The InChIKey is ZLOMHSIAONDRRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N2O.HI/c1-24-12-8-17(9-13-24)20-16-21(18-10-14-25(2)15-11-18)23(26)22(20)19-6-4-3-5-7-19;/h3-16,22H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide?
3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide has a molecular weight of 468.34 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-4-yl)-5-(1-methyl-4-pyridinylidene)-2-phenylcyclopent-3-en-1-one iodide is sourced from PubChem (CID 14274127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).