1-decyl-4-tridecylpyridin-1-ium chloride

C28H52ClN — CID 11362636

IUPAC1-decyl-4-tridecylpyridin-1-ium chloride
SMILESCCCCCCCCCCCCCc1cc[n+](CCCCCCCCCC)cc1.[Cl-]
InChIInChI=1S/C28H52N.ClH/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-23-26-29(27-24-28)25-21-19-17-12-10-8-6-4-2;/h23-24,26-27H,3-22,25H2,1-2H3;1H/q+1;/p-1
InChIKeyPFRRBBNJKAJVIK-UHFFFAOYSA-M
MW438.18 g/mol
LogP5.97
Rot. Bonds21

About 1-decyl-4-tridecylpyridin-1-ium chloride

1-decyl-4-tridecylpyridin-1-ium chloride (PubChem CID 11362636) has the molecular formula C28H52ClN and a molecular weight of 438.18 g/mol. Its IUPAC name is 1-decyl-4-tridecylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-decyl-4-tridecylpyridin-1-ium chloride
PubChem CID11362636
Molecular FormulaC28H52ClN
Molecular Weight438.18 g/mol
Exact Mass437.38
IUPAC Name1-decyl-4-tridecylpyridin-1-ium chloride
SMILESCCCCCCCCCCCCCc1cc[n+](CCCCCCCCCC)cc1.[Cl-]
InChIInChI=1S/C28H52N.ClH/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-23-26-29(27-24-28)25-21-19-17-12-10-8-6-4-2;/h23-24,26-27H,3-22,25H2,1-2H3;1H/q+1;/p-1
InChIKeyPFRRBBNJKAJVIK-UHFFFAOYSA-M
XLogP5.97
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.18
LogP ≤ 55.97
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
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
4-butyl-1-dodecylpyridin-1-ium chloride
CID 22164599
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-tridecylpyridin-1-ium chloride?
The IUPAC name of 1-decyl-4-tridecylpyridin-1-ium chloride (CID 11362636) is 1-decyl-4-tridecylpyridin-1-ium chloride.
What is the SMILES notation for 1-decyl-4-tridecylpyridin-1-ium chloride?
The canonical SMILES for 1-decyl-4-tridecylpyridin-1-ium chloride is CCCCCCCCCCCCCc1cc[n+](CCCCCCCCCC)cc1.[Cl-].
What is the InChIKey of 1-decyl-4-tridecylpyridin-1-ium chloride?
The InChIKey is PFRRBBNJKAJVIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N.ClH/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-23-26-29(27-24-28)25-21-19-17-12-10-8-6-4-2;/h23-24,26-27H,3-22,25H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-decyl-4-tridecylpyridin-1-ium chloride?
1-decyl-4-tridecylpyridin-1-ium chloride has a molecular weight of 438.18 g/mol, XLogP of 5.97, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-tridecylpyridin-1-ium chloride is sourced from PubChem (CID 11362636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).