2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride

C10H15BrClN — CID 139697460

IUPAC2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride
SMILESCCC[n+]1c(C)cc(C)cc1Br.[Cl-]
InChIInChI=1S/C10H15BrN.ClH/c1-4-5-12-9(3)6-8(2)7-10(12)11;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyFHILFCBCLTYDDG-UHFFFAOYSA-M
MW264.59 g/mol
LogP-0.23
Rot. Bonds2

About 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride

2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride (PubChem CID 139697460) has the molecular formula C10H15BrClN and a molecular weight of 264.59 g/mol. Its IUPAC name is 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride.

Molecular Properties

Compound Name2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride
PubChem CID139697460
Molecular FormulaC10H15BrClN
Molecular Weight264.59 g/mol
Exact Mass263.01
IUPAC Name2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride
SMILESCCC[n+]1c(C)cc(C)cc1Br.[Cl-]
InChIInChI=1S/C10H15BrN.ClH/c1-4-5-12-9(3)6-8(2)7-10(12)11;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyFHILFCBCLTYDDG-UHFFFAOYSA-M
XLogP-0.23
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.59
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride?
The IUPAC name of 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride (CID 139697460) is 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride.
What is the SMILES notation for 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride?
The canonical SMILES for 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride is CCC[n+]1c(C)cc(C)cc1Br.[Cl-].
What is the InChIKey of 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride?
The InChIKey is FHILFCBCLTYDDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15BrN.ClH/c1-4-5-12-9(3)6-8(2)7-10(12)11;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride?
2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride has a molecular weight of 264.59 g/mol, XLogP of -0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-dimethyl-1-propylpyridin-1-ium chloride is sourced from PubChem (CID 139697460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).