bis(1-butyl-2-methylpyridin-1-ium) dichloride

C20H32Cl2N2 — CID 172861253

IUPACbis(1-butyl-2-methylpyridin-1-ium) dichloride
SMILESCCCC[n+]1ccccc1C.CCCC[n+]1ccccc1C.[Cl-].[Cl-]
InChIInChI=1S/2C10H16N.2ClH/c2*1-3-4-8-11-9-6-5-7-10(11)2;;/h2*5-7,9H,3-4,8H2,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyZJPXKWICAAKSSI-UHFFFAOYSA-L
MW371.40 g/mol
LogP-1.83
Rot. Bonds6

About bis(1-butyl-2-methylpyridin-1-ium) dichloride

bis(1-butyl-2-methylpyridin-1-ium) dichloride (PubChem CID 172861253) has the molecular formula C20H32Cl2N2 and a molecular weight of 371.40 g/mol. Its IUPAC name is bis(1-butyl-2-methylpyridin-1-ium) dichloride.

Molecular Properties

Compound Namebis(1-butyl-2-methylpyridin-1-ium) dichloride
PubChem CID172861253
Molecular FormulaC20H32Cl2N2
Molecular Weight371.40 g/mol
Exact Mass370.19
IUPAC Namebis(1-butyl-2-methylpyridin-1-ium) dichloride
SMILESCCCC[n+]1ccccc1C.CCCC[n+]1ccccc1C.[Cl-].[Cl-]
InChIInChI=1S/2C10H16N.2ClH/c2*1-3-4-8-11-9-6-5-7-10(11)2;;/h2*5-7,9H,3-4,8H2,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyZJPXKWICAAKSSI-UHFFFAOYSA-L
XLogP-1.83
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-methylpyridin-1-ium
CID 13240378
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
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
CID 158229304
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512078
2-bromo-1-butylpyridin-1-ium
CID 139697459
1-butyl-2-chloropyridin-1-ium
CID 139697433
2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium
CID 89468140
2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride
CID 24742087

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-2-methylpyridin-1-ium) dichloride?
The IUPAC name of bis(1-butyl-2-methylpyridin-1-ium) dichloride (CID 172861253) is bis(1-butyl-2-methylpyridin-1-ium) dichloride.
What is the SMILES notation for bis(1-butyl-2-methylpyridin-1-ium) dichloride?
The canonical SMILES for bis(1-butyl-2-methylpyridin-1-ium) dichloride is CCCC[n+]1ccccc1C.CCCC[n+]1ccccc1C.[Cl-].[Cl-].
What is the InChIKey of bis(1-butyl-2-methylpyridin-1-ium) dichloride?
The InChIKey is ZJPXKWICAAKSSI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16N.2ClH/c2*1-3-4-8-11-9-6-5-7-10(11)2;;/h2*5-7,9H,3-4,8H2,1-2H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(1-butyl-2-methylpyridin-1-ium) dichloride?
bis(1-butyl-2-methylpyridin-1-ium) dichloride has a molecular weight of 371.40 g/mol, XLogP of -1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-2-methylpyridin-1-ium) dichloride is sourced from PubChem (CID 172861253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).