2,3-dimethyl-1-octylpyridin-1-ium bromide

C15H26BrN — CID 46210877

IUPAC2,3-dimethyl-1-octylpyridin-1-ium bromide
SMILESCCCCCCCC[n+]1cccc(C)c1C.[Br-]
InChIInChI=1S/C15H26N.BrH/c1-4-5-6-7-8-9-12-16-13-10-11-14(2)15(16)3;/h10-11,13H,4-9,12H2,1-3H3;1H/q+1;/p-1
InChIKeyHGQNXOSMJCGGNO-UHFFFAOYSA-M
MW300.28 g/mol
LogP0.96
Rot. Bonds7

About 2,3-dimethyl-1-octylpyridin-1-ium bromide

2,3-dimethyl-1-octylpyridin-1-ium bromide (PubChem CID 46210877) has the molecular formula C15H26BrN and a molecular weight of 300.28 g/mol. Its IUPAC name is 2,3-dimethyl-1-octylpyridin-1-ium bromide.

Molecular Properties

Compound Name2,3-dimethyl-1-octylpyridin-1-ium bromide
PubChem CID46210877
Molecular FormulaC15H26BrN
Molecular Weight300.28 g/mol
Exact Mass299.12
IUPAC Name2,3-dimethyl-1-octylpyridin-1-ium bromide
SMILESCCCCCCCC[n+]1cccc(C)c1C.[Br-]
InChIInChI=1S/C15H26N.BrH/c1-4-5-6-7-8-9-12-16-13-10-11-14(2)15(16)3;/h10-11,13H,4-9,12H2,1-3H3;1H/q+1;/p-1
InChIKeyHGQNXOSMJCGGNO-UHFFFAOYSA-M
XLogP0.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2,3-dimethyl-1-octylpyridin-1-ium;hexafluoroantimony(1-)
CID 159998256
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
2,3-dimethyl-1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium
CID 91326704
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-bromo-1-docosylpyridin-1-ium
CID 174958496
1-hexylpyridin-1-ium-2-amine
CID 12924167
2,3-dihexadecyl-1-octadecylpyridin-1-ium
CID 69394847
copper bis(1-hexyl-2-methylpyridin-1-ium-3,4-diolate)
CID 139164120
1,2,3-tri(tridecyl)pyridin-1-ium
CID 69393542
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-octylpyridin-1-ium bromide?
The IUPAC name of 2,3-dimethyl-1-octylpyridin-1-ium bromide (CID 46210877) is 2,3-dimethyl-1-octylpyridin-1-ium bromide.
What is the SMILES notation for 2,3-dimethyl-1-octylpyridin-1-ium bromide?
The canonical SMILES for 2,3-dimethyl-1-octylpyridin-1-ium bromide is CCCCCCCC[n+]1cccc(C)c1C.[Br-].
What is the InChIKey of 2,3-dimethyl-1-octylpyridin-1-ium bromide?
The InChIKey is HGQNXOSMJCGGNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26N.BrH/c1-4-5-6-7-8-9-12-16-13-10-11-14(2)15(16)3;/h10-11,13H,4-9,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,3-dimethyl-1-octylpyridin-1-ium bromide?
2,3-dimethyl-1-octylpyridin-1-ium bromide has a molecular weight of 300.28 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-octylpyridin-1-ium bromide is sourced from PubChem (CID 46210877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).