3,4-dimethyl-1-octadecylpyridin-1-ium bromide

C25H46BrN — CID 86082407

IUPAC3,4-dimethyl-1-octadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C)c(C)c1.[Br-]
InChIInChI=1S/C25H46N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-24(2)25(3)23-26;/h20,22-23H,4-19,21H2,1-3H3;1H/q+1;/p-1
InChIKeyTZSOLILTHMQDQT-UHFFFAOYSA-M
MW440.55 g/mol
LogP4.86
Rot. Bonds17

About 3,4-dimethyl-1-octadecylpyridin-1-ium bromide

3,4-dimethyl-1-octadecylpyridin-1-ium bromide (PubChem CID 86082407) has the molecular formula C25H46BrN and a molecular weight of 440.55 g/mol. Its IUPAC name is 3,4-dimethyl-1-octadecylpyridin-1-ium bromide.

Molecular Properties

Compound Name3,4-dimethyl-1-octadecylpyridin-1-ium bromide
PubChem CID86082407
Molecular FormulaC25H46BrN
Molecular Weight440.55 g/mol
Exact Mass439.28
IUPAC Name3,4-dimethyl-1-octadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C)c(C)c1.[Br-]
InChIInChI=1S/C25H46N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-24(2)25(3)23-26;/h20,22-23H,4-19,21H2,1-3H3;1H/q+1;/p-1
InChIKeyTZSOLILTHMQDQT-UHFFFAOYSA-M
XLogP4.86
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.86
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

3,4-dimethyl-1-octylpyridin-1-ium
CID 69395845
1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
CID 174105893
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate
CID 87942549
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
1-hexyl-3,4-dioctadecylpyridin-1-ium
CID 69397269
1-pentyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396186
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-octadecylpyridin-1-ium bromide?
The IUPAC name of 3,4-dimethyl-1-octadecylpyridin-1-ium bromide (CID 86082407) is 3,4-dimethyl-1-octadecylpyridin-1-ium bromide.
What is the SMILES notation for 3,4-dimethyl-1-octadecylpyridin-1-ium bromide?
The canonical SMILES for 3,4-dimethyl-1-octadecylpyridin-1-ium bromide is CCCCCCCCCCCCCCCCCC[n+]1ccc(C)c(C)c1.[Br-].
What is the InChIKey of 3,4-dimethyl-1-octadecylpyridin-1-ium bromide?
The InChIKey is TZSOLILTHMQDQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-24(2)25(3)23-26;/h20,22-23H,4-19,21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,4-dimethyl-1-octadecylpyridin-1-ium bromide?
3,4-dimethyl-1-octadecylpyridin-1-ium bromide has a molecular weight of 440.55 g/mol, XLogP of 4.86, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-octadecylpyridin-1-ium bromide is sourced from PubChem (CID 86082407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).