3-bromo-1-hexadecylpyridin-1-ium bromide

C21H37Br2N — CID 129286173

IUPAC3-bromo-1-hexadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(Br)c1.[Br-]
InChIInChI=1S/C21H37BrN.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-21(22)20-23;/h16-17,19-20H,2-15,18H2,1H3;1H/q+1;/p-1
InChIKeyRLOZXSWHUVZCNT-UHFFFAOYSA-M
MW463.34 g/mol
LogP4.22
Rot. Bonds15

About 3-bromo-1-hexadecylpyridin-1-ium bromide

3-bromo-1-hexadecylpyridin-1-ium bromide (PubChem CID 129286173) has the molecular formula C21H37Br2N and a molecular weight of 463.34 g/mol. Its IUPAC name is 3-bromo-1-hexadecylpyridin-1-ium bromide.

Molecular Properties

Compound Name3-bromo-1-hexadecylpyridin-1-ium bromide
PubChem CID129286173
Molecular FormulaC21H37Br2N
Molecular Weight463.34 g/mol
Exact Mass461.13
IUPAC Name3-bromo-1-hexadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(Br)c1.[Br-]
InChIInChI=1S/C21H37BrN.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-21(22)20-23;/h16-17,19-20H,2-15,18H2,1H3;1H/q+1;/p-1
InChIKeyRLOZXSWHUVZCNT-UHFFFAOYSA-M
XLogP4.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.22
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-bromo-1-butylpyridin-1-ium iodide
CID 139697439
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3-propan-2-yl-1-undecylpyridin-1-ium
CID 69410244
3,5-dibromo-1-decylpyridin-1-ium
CID 53315265
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
CID 71409676
3-decyl-1-nonylpyridin-1-ium
CID 69391901
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-hexadecylpyridin-1-ium bromide?
The IUPAC name of 3-bromo-1-hexadecylpyridin-1-ium bromide (CID 129286173) is 3-bromo-1-hexadecylpyridin-1-ium bromide.
What is the SMILES notation for 3-bromo-1-hexadecylpyridin-1-ium bromide?
The canonical SMILES for 3-bromo-1-hexadecylpyridin-1-ium bromide is CCCCCCCCCCCCCCCC[n+]1cccc(Br)c1.[Br-].
What is the InChIKey of 3-bromo-1-hexadecylpyridin-1-ium bromide?
The InChIKey is RLOZXSWHUVZCNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H37BrN.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-21(22)20-23;/h16-17,19-20H,2-15,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-bromo-1-hexadecylpyridin-1-ium bromide?
3-bromo-1-hexadecylpyridin-1-ium bromide has a molecular weight of 463.34 g/mol, XLogP of 4.22, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-hexadecylpyridin-1-ium bromide is sourced from PubChem (CID 129286173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).