1-ethyl-4-heptadecylpyridin-1-ium bromide

C24H44BrN — CID 19069804

IUPAC1-ethyl-4-heptadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCc1cc[n+](CC)cc1.[Br-]
InChIInChI=1S/C24H44N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-22-25(4-2)23-21-24;/h20-23H,3-19H2,1-2H3;1H/q+1;/p-1
InChIKeyQQLCDWAXGSRREB-UHFFFAOYSA-M
MW426.53 g/mol
LogP4.41
Rot. Bonds17

About 1-ethyl-4-heptadecylpyridin-1-ium bromide

1-ethyl-4-heptadecylpyridin-1-ium bromide (PubChem CID 19069804) has the molecular formula C24H44BrN and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-ethyl-4-heptadecylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-4-heptadecylpyridin-1-ium bromide
PubChem CID19069804
Molecular FormulaC24H44BrN
Molecular Weight426.53 g/mol
Exact Mass425.27
IUPAC Name1-ethyl-4-heptadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCc1cc[n+](CC)cc1.[Br-]
InChIInChI=1S/C24H44N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-22-25(4-2)23-21-24;/h20-23H,3-19H2,1-2H3;1H/q+1;/p-1
InChIKeyQQLCDWAXGSRREB-UHFFFAOYSA-M
XLogP4.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.41
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

1-ethyl-4-nonadecylpyridin-1-ium
CID 69394925
4-pentadecyl-1-propylpyridin-1-ium
CID 69392060
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-heptadecylpyridin-1-ium bromide?
The IUPAC name of 1-ethyl-4-heptadecylpyridin-1-ium bromide (CID 19069804) is 1-ethyl-4-heptadecylpyridin-1-ium bromide.
What is the SMILES notation for 1-ethyl-4-heptadecylpyridin-1-ium bromide?
The canonical SMILES for 1-ethyl-4-heptadecylpyridin-1-ium bromide is CCCCCCCCCCCCCCCCCc1cc[n+](CC)cc1.[Br-].
What is the InChIKey of 1-ethyl-4-heptadecylpyridin-1-ium bromide?
The InChIKey is QQLCDWAXGSRREB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-22-25(4-2)23-21-24;/h20-23H,3-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-4-heptadecylpyridin-1-ium bromide?
1-ethyl-4-heptadecylpyridin-1-ium bromide has a molecular weight of 426.53 g/mol, XLogP of 4.41, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-heptadecylpyridin-1-ium bromide is sourced from PubChem (CID 19069804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).