2-methyl-1,4-di(undecyl)pyridin-1-ium chloride

C28H52ClN — CID 71429960

IUPAC2-methyl-1,4-di(undecyl)pyridin-1-ium chloride
SMILESCCCCCCCCCCCc1cc[n+](CCCCCCCCCCC)c(C)c1.[Cl-]
InChIInChI=1S/C28H52N.ClH/c1-4-6-8-10-12-14-16-18-20-22-28-23-25-29(27(3)26-28)24-21-19-17-15-13-11-9-7-5-2;/h23,25-26H,4-22,24H2,1-3H3;1H/q+1;/p-1
InChIKeyGGEOKTYHSHGEIF-UHFFFAOYSA-M
MW438.18 g/mol
LogP5.89
Rot. Bonds20

About 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride

2-methyl-1,4-di(undecyl)pyridin-1-ium chloride (PubChem CID 71429960) has the molecular formula C28H52ClN and a molecular weight of 438.18 g/mol. Its IUPAC name is 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride.

Molecular Properties

Compound Name2-methyl-1,4-di(undecyl)pyridin-1-ium chloride
PubChem CID71429960
Molecular FormulaC28H52ClN
Molecular Weight438.18 g/mol
Exact Mass437.38
IUPAC Name2-methyl-1,4-di(undecyl)pyridin-1-ium chloride
SMILESCCCCCCCCCCCc1cc[n+](CCCCCCCCCCC)c(C)c1.[Cl-]
InChIInChI=1S/C28H52N.ClH/c1-4-6-8-10-12-14-16-18-20-22-28-23-25-29(27(3)26-28)24-21-19-17-15-13-11-9-7-5-2;/h23,25-26H,4-22,24H2,1-3H3;1H/q+1;/p-1
InChIKeyGGEOKTYHSHGEIF-UHFFFAOYSA-M
XLogP5.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.18
LogP ≤ 55.89
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-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
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-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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride?
The IUPAC name of 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride (CID 71429960) is 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride.
What is the SMILES notation for 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride?
The canonical SMILES for 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride is CCCCCCCCCCCc1cc[n+](CCCCCCCCCCC)c(C)c1.[Cl-].
What is the InChIKey of 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride?
The InChIKey is GGEOKTYHSHGEIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N.ClH/c1-4-6-8-10-12-14-16-18-20-22-28-23-25-29(27(3)26-28)24-21-19-17-15-13-11-9-7-5-2;/h23,25-26H,4-22,24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride?
2-methyl-1,4-di(undecyl)pyridin-1-ium chloride has a molecular weight of 438.18 g/mol, XLogP of 5.89, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-di(undecyl)pyridin-1-ium chloride is sourced from PubChem (CID 71429960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).