2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride

C20H30Cl2N2O3 — CID 24742087

IUPAC2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride
SMILESCc1cccc[n+]1CCOCCOCCOCC[n+]1ccccc1C.[Cl-].[Cl-]
InChIInChI=1S/C20H30N2O3.2ClH/c1-19-7-3-5-9-21(19)11-13-23-15-17-25-18-16-24-14-12-22-10-6-4-8-20(22)2;;/h3-10H,11-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYLZPHNMYIWAMBB-UHFFFAOYSA-L
MW417.38 g/mol
LogP-4.36
Rot. Bonds12

About 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride

2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride (PubChem CID 24742087) has the molecular formula C20H30Cl2N2O3 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride.

Molecular Properties

Compound Name2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride
PubChem CID24742087
Molecular FormulaC20H30Cl2N2O3
Molecular Weight417.38 g/mol
Exact Mass416.16
IUPAC Name2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride
SMILESCc1cccc[n+]1CCOCCOCCOCC[n+]1ccccc1C.[Cl-].[Cl-]
InChIInChI=1S/C20H30N2O3.2ClH/c1-19-7-3-5-9-21(19)11-13-23-15-17-25-18-16-24-14-12-22-10-6-4-8-20(22)2;;/h3-10H,11-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYLZPHNMYIWAMBB-UHFFFAOYSA-L
XLogP-4.36
TPSA35.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 5-4.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
2-methyl-1-propylpyridin-1-ium
CID 3808515
2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 11455659
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
1-butyl-2-methylpyridin-1-ium
CID 13240378
2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium
CID 21333712
2-phenyl-1-[3-[2-(2-phenylpyridin-1-ium-1-yl)ethoxy]propyl]pyridin-1-ium
CID 23386961
2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium
CID 89468140
2-methyl-1-prop-2-enylpyridin-1-ium chloride
CID 68658973
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512078
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 45048102

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride?
The IUPAC name of 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride (CID 24742087) is 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride.
What is the SMILES notation for 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride?
The canonical SMILES for 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride is Cc1cccc[n+]1CCOCCOCCOCC[n+]1ccccc1C.[Cl-].[Cl-].
What is the InChIKey of 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride?
The InChIKey is YLZPHNMYIWAMBB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N2O3.2ClH/c1-19-7-3-5-9-21(19)11-13-23-15-17-25-18-16-24-14-12-22-10-6-4-8-20(22)2;;/h3-10H,11-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride?
2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride has a molecular weight of 417.38 g/mol, XLogP of -4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride is sourced from PubChem (CID 24742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).