4-dodecyl-1-pentylpyridin-1-ium

C22H40N+ — CID 69391900

IUPAC4-dodecyl-1-pentylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc[n+](CCCCC)cc1
InChIInChI=1S/C22H40N/c1-3-5-7-8-9-10-11-12-13-14-16-22-17-20-23(21-18-22)19-15-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3/q+1
InChIKeyAXOZAJCCTUQIDQ-UHFFFAOYSA-N
MW318.57 g/mol
LogP6.63
Rot. Bonds15

About 4-dodecyl-1-pentylpyridin-1-ium

4-dodecyl-1-pentylpyridin-1-ium (PubChem CID 69391900) has the molecular formula C22H40N+ and a molecular weight of 318.57 g/mol. Its IUPAC name is 4-dodecyl-1-pentylpyridin-1-ium.

Molecular Properties

Compound Name4-dodecyl-1-pentylpyridin-1-ium
PubChem CID69391900
Molecular FormulaC22H40N+
Molecular Weight318.57 g/mol
Exact Mass318.32
IUPAC Name4-dodecyl-1-pentylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc[n+](CCCCC)cc1
InChIInChI=1S/C22H40N/c1-3-5-7-8-9-10-11-12-13-14-16-22-17-20-23(21-18-22)19-15-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3/q+1
InChIKeyAXOZAJCCTUQIDQ-UHFFFAOYSA-N
XLogP6.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 56.63
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-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
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
1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
4-butyl-1-dodecylpyridin-1-ium chloride
CID 22164599

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-1-pentylpyridin-1-ium?
The IUPAC name of 4-dodecyl-1-pentylpyridin-1-ium (CID 69391900) is 4-dodecyl-1-pentylpyridin-1-ium.
What is the SMILES notation for 4-dodecyl-1-pentylpyridin-1-ium?
The canonical SMILES for 4-dodecyl-1-pentylpyridin-1-ium is CCCCCCCCCCCCc1cc[n+](CCCCC)cc1.
What is the InChIKey of 4-dodecyl-1-pentylpyridin-1-ium?
The InChIKey is AXOZAJCCTUQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N/c1-3-5-7-8-9-10-11-12-13-14-16-22-17-20-23(21-18-22)19-15-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3/q+1.
What are the key properties of 4-dodecyl-1-pentylpyridin-1-ium?
4-dodecyl-1-pentylpyridin-1-ium has a molecular weight of 318.57 g/mol, XLogP of 6.63, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-1-pentylpyridin-1-ium is sourced from PubChem (CID 69391900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).