1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium

C25H38N+ — CID 23338438

IUPAC1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium
SMILESCCCCCCCCCCCCc1ccc(CC[n+]2ccccc2)cc1
InChIInChI=1S/C25H38N/c1-2-3-4-5-6-7-8-9-10-12-15-24-16-18-25(19-17-24)20-23-26-21-13-11-14-22-26/h11,13-14,16-19,21-22H,2-10,12,15,20,23H2,1H3/q+1
InChIKeyWROGOEFSUQHFFA-UHFFFAOYSA-N
MW352.59 g/mol
LogP6.68
Rot. Bonds14

About 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium

1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium (PubChem CID 23338438) has the molecular formula C25H38N+ and a molecular weight of 352.59 g/mol. Its IUPAC name is 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium
PubChem CID23338438
Molecular FormulaC25H38N+
Molecular Weight352.59 g/mol
Exact Mass352.30
IUPAC Name1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium
SMILESCCCCCCCCCCCCc1ccc(CC[n+]2ccccc2)cc1
InChIInChI=1S/C25H38N/c1-2-3-4-5-6-7-8-9-10-12-15-24-16-18-25(19-17-24)20-23-26-21-13-11-14-22-26/h11,13-14,16-19,21-22H,2-10,12,15,20,23H2,1H3/q+1
InChIKeyWROGOEFSUQHFFA-UHFFFAOYSA-N
XLogP6.68
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 56.68
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-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
1-[4-(4-butylphenyl)butyl]pyridin-1-ium
CID 157420340
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium?
The IUPAC name of 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium (CID 23338438) is 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium.
What is the SMILES notation for 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium?
The canonical SMILES for 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium is CCCCCCCCCCCCc1ccc(CC[n+]2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium?
The InChIKey is WROGOEFSUQHFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N/c1-2-3-4-5-6-7-8-9-10-12-15-24-16-18-25(19-17-24)20-23-26-21-13-11-14-22-26/h11,13-14,16-19,21-22H,2-10,12,15,20,23H2,1H3/q+1.
What are the key properties of 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium?
1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium has a molecular weight of 352.59 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium is sourced from PubChem (CID 23338438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).