1-dodecyl-1-methyl-2H-pyridin-1-ium bromide

C18H34BrN — CID 18323155

IUPAC1-dodecyl-1-methyl-2H-pyridin-1-ium bromide
SMILESCCCCCCCCCCCC[N+]1(C)C=CC=CC1.[Br-]
InChIInChI=1S/C18H34N.BrH/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)17-14-12-15-18-19;/h12,14-15,17H,3-11,13,16,18H2,1-2H3;1H/q+1;/p-1
InChIKeyBAPNJFGLUQOREI-UHFFFAOYSA-M
MW344.38 g/mol
LogP2.44
Rot. Bonds11

About 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide

1-dodecyl-1-methyl-2H-pyridin-1-ium bromide (PubChem CID 18323155) has the molecular formula C18H34BrN and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide.

Molecular Properties

Compound Name1-dodecyl-1-methyl-2H-pyridin-1-ium bromide
PubChem CID18323155
Molecular FormulaC18H34BrN
Molecular Weight344.38 g/mol
Exact Mass343.19
IUPAC Name1-dodecyl-1-methyl-2H-pyridin-1-ium bromide
SMILESCCCCCCCCCCCC[N+]1(C)C=CC=CC1.[Br-]
InChIInChI=1S/C18H34N.BrH/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)17-14-12-15-18-19;/h12,14-15,17H,3-11,13,16,18H2,1-2H3;1H/q+1;/p-1
InChIKeyBAPNJFGLUQOREI-UHFFFAOYSA-M
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.44
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_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide
CID 122181924
dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide
CID 122181926
hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122181928
dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122181922
dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122181930
N-hexadecylpyridine
CID 14178862
1-Octylpyridine
CID 19876511
1-n-Dodecylpyridine
CID 23024641
N-octadecylpyridine
CID 23024642
N-decylpyridine
CID 70479842
N-Cetyl-pyridin-hydrobromid
CID 70541737
1-Dodecyl-3-vinylpyridine
CID 129721744

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide?
The IUPAC name of 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide (CID 18323155) is 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide.
What is the SMILES notation for 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide?
The canonical SMILES for 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide is CCCCCCCCCCCC[N+]1(C)C=CC=CC1.[Br-].
What is the InChIKey of 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide?
The InChIKey is BAPNJFGLUQOREI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34N.BrH/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)17-14-12-15-18-19;/h12,14-15,17H,3-11,13,16,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide?
1-dodecyl-1-methyl-2H-pyridin-1-ium bromide has a molecular weight of 344.38 g/mol, XLogP of 2.44, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-methyl-2H-pyridin-1-ium bromide is sourced from PubChem (CID 18323155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).