2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride

C25H25ClN2 — CID 169424186

IUPAC2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride
SMILESCc1ccc2c(ccc(/C=C/c3cc(C)n(-c4ccccc4)c3C)[n+]2C)c1.[Cl-]
InChIInChI=1S/C25H25N2.ClH/c1-18-10-15-25-22(16-18)12-14-23(26(25)4)13-11-21-17-19(2)27(20(21)3)24-8-6-5-7-9-24;/h5-17H,1-4H3;1H/q+1;/p-1
InChIKeyMDEVTFHBORSLHE-UHFFFAOYSA-M
MW388.94 g/mol
LogP2.55
Rot. Bonds3

About 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride

2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride (PubChem CID 169424186) has the molecular formula C25H25ClN2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride.

Molecular Properties

Compound Name2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride
PubChem CID169424186
Molecular FormulaC25H25ClN2
Molecular Weight388.94 g/mol
Exact Mass388.17
IUPAC Name2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride
SMILESCc1ccc2c(ccc(/C=C/c3cc(C)n(-c4ccccc4)c3C)[n+]2C)c1.[Cl-]
InChIInChI=1S/C25H25N2.ClH/c1-18-10-15-25-22(16-18)12-14-23(26(25)4)13-11-21-17-19(2)27(20(21)3)24-8-6-5-7-9-24;/h5-17H,1-4H3;1H/q+1;/p-1
InChIKeyMDEVTFHBORSLHE-UHFFFAOYSA-M
XLogP2.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide
CID 69227932
3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-amine
CID 169464765
7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
CID 135483953
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine;ethyl sulfate
CID 173149948
4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
CID 116791242
2-[(E)-2-[4-[1-[4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]phenyl]-2,2-diphenylethenyl]phenyl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 175926944
2-[(E)-2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-7-methylquinoxaline
CID 139373865
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine
CID 159637789
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
CID 87742498
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride?
The IUPAC name of 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride (CID 169424186) is 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride.
What is the SMILES notation for 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride?
The canonical SMILES for 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride is Cc1ccc2c(ccc(/C=C/c3cc(C)n(-c4ccccc4)c3C)[n+]2C)c1.[Cl-].
What is the InChIKey of 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride?
The InChIKey is MDEVTFHBORSLHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N2.ClH/c1-18-10-15-25-22(16-18)12-14-23(26(25)4)13-11-21-17-19(2)27(20(21)3)24-8-6-5-7-9-24;/h5-17H,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride?
2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride has a molecular weight of 388.94 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,6-dimethylquinolin-1-ium chloride is sourced from PubChem (CID 169424186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).