1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide

C28H45BrN2 — CID 10254975

IUPAC1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccccc1-c1ccccn1.[Br-]
InChIInChI=1S/C28H45N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-30-26-21-18-23-28(30)27-22-17-19-24-29-27;/h17-19,21-24,26H,2-16,20,25H2,1H3;1H/q+1;/p-1
InChIKeyWTPNABFIAZVRKC-UHFFFAOYSA-M
MW489.59 g/mol
LogP5.30
Rot. Bonds18

About 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide

1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide (PubChem CID 10254975) has the molecular formula C28H45BrN2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
PubChem CID10254975
Molecular FormulaC28H45BrN2
Molecular Weight489.59 g/mol
Exact Mass488.28
IUPAC Name1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccccc1-c1ccccn1.[Br-]
InChIInChI=1S/C28H45N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-30-26-21-18-23-28(30)27-22-17-19-24-29-27;/h17-19,21-24,26H,2-16,20,25H2,1H3;1H/q+1;/p-1
InChIKeyWTPNABFIAZVRKC-UHFFFAOYSA-M
XLogP5.30
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-nonyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 11726206
1-pentadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10003749
1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10367049
(5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide
CID 5382361
1-decyl-2-fluoropyrimidin-1-ium bromide
CID 70420702
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
1-decyl-2-fluoropyrimidin-1-ium
CID 70420703
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
1-hexadecylquinoxalin-1-ium bromide
CID 139756778
2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride
CID 139163628
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide?
The IUPAC name of 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide (CID 10254975) is 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide.
What is the SMILES notation for 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide?
The canonical SMILES for 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide is CCCCCCCCCCCCCCCCCC[n+]1ccccc1-c1ccccn1.[Br-].
What is the InChIKey of 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide?
The InChIKey is WTPNABFIAZVRKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H45N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-30-26-21-18-23-28(30)27-22-17-19-24-29-27;/h17-19,21-24,26H,2-16,20,25H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide?
1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide has a molecular weight of 489.59 g/mol, XLogP of 5.30, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide is sourced from PubChem (CID 10254975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).