5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride

C20H26Cl2N2 — CID 18527053

IUPAC5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride
SMILESCCc1ccc(C)[n+](CC#CC[n+]2cc(CC)ccc2C)c1.[Cl-].[Cl-]
InChIInChI=1S/C20H26N2.2ClH/c1-5-19-11-9-17(3)21(15-19)13-7-8-14-22-16-20(6-2)12-10-18(22)4;;/h9-12,15-16H,5-6,13-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNHICUVKSJAIHNH-UHFFFAOYSA-L
MW365.35 g/mol
LogP-3.29
Rot. Bonds4

About 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride

5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride (PubChem CID 18527053) has the molecular formula C20H26Cl2N2 and a molecular weight of 365.35 g/mol. Its IUPAC name is 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride.

Molecular Properties

Compound Name5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride
PubChem CID18527053
Molecular FormulaC20H26Cl2N2
Molecular Weight365.35 g/mol
Exact Mass364.15
IUPAC Name5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride
SMILESCCc1ccc(C)[n+](CC#CC[n+]2cc(CC)ccc2C)c1.[Cl-].[Cl-]
InChIInChI=1S/C20H26N2.2ClH/c1-5-19-11-9-17(3)21(15-19)13-7-8-14-22-16-20(6-2)12-10-18(22)4;;/h9-12,15-16H,5-6,13-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNHICUVKSJAIHNH-UHFFFAOYSA-L
XLogP-3.29
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 5-3.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride with MolForge

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Related Compounds

5-ethyl-2-methyl-1-propylpyridin-1-ium bromide
CID 13389428
5-ethyl-1-methoxy-2-methylpyridin-1-ium
CID 154349268
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8860911
1,4-diethylbenzene;ethane;methane
CID 166131756
N-(4-tert-butylphenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
CID 8862640
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 8860908
N-(2,3-dimethylphenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
CID 8862566
bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588
1-ethyl-4-methylbenzene;propane
CID 144580802
1,4-diethylbenzene;oxoalumane
CID 174317758

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride?
The IUPAC name of 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride (CID 18527053) is 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride.
What is the SMILES notation for 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride?
The canonical SMILES for 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride is CCc1ccc(C)[n+](CC#CC[n+]2cc(CC)ccc2C)c1.[Cl-].[Cl-].
What is the InChIKey of 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride?
The InChIKey is NHICUVKSJAIHNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H26N2.2ClH/c1-5-19-11-9-17(3)21(15-19)13-7-8-14-22-16-20(6-2)12-10-18(22)4;;/h9-12,15-16H,5-6,13-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride?
5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride has a molecular weight of 365.35 g/mol, XLogP of -3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[4-(5-ethyl-2-methylpyridin-1-ium-1-yl)but-2-ynyl]-2-methylpyridin-1-ium dichloride is sourced from PubChem (CID 18527053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).