1-dodecyl-3-heptadecylpyridin-1-ium

C34H64N+ — CID 69396835

IUPAC1-dodecyl-3-heptadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCC)c1
InChIInChI=1S/C34H64N/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-29-34-30-28-32-35(33-34)31-27-25-23-21-14-12-10-8-6-4-2/h28,30,32-33H,3-27,29,31H2,1-2H3/q+1
InChIKeyKAYUMLHNNKNPFQ-UHFFFAOYSA-N
MW486.89 g/mol
LogP11.31
Rot. Bonds27

About 1-dodecyl-3-heptadecylpyridin-1-ium

1-dodecyl-3-heptadecylpyridin-1-ium (PubChem CID 69396835) has the molecular formula C34H64N+ and a molecular weight of 486.89 g/mol. Its IUPAC name is 1-dodecyl-3-heptadecylpyridin-1-ium.

Molecular Properties

Compound Name1-dodecyl-3-heptadecylpyridin-1-ium
PubChem CID69396835
Molecular FormulaC34H64N+
Molecular Weight486.89 g/mol
Exact Mass486.50
IUPAC Name1-dodecyl-3-heptadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCC)c1
InChIInChI=1S/C34H64N/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-29-34-30-28-32-35(33-34)31-27-25-23-21-14-12-10-8-6-4-2/h28,30,32-33H,3-27,29,31H2,1-2H3/q+1
InChIKeyKAYUMLHNNKNPFQ-UHFFFAOYSA-N
XLogP11.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 511.31
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

3-octyl-1-undecylpyridin-1-ium
CID 69390098
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-heptylpyridin-1-ium
CID 69397498

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-heptadecylpyridin-1-ium?
The IUPAC name of 1-dodecyl-3-heptadecylpyridin-1-ium (CID 69396835) is 1-dodecyl-3-heptadecylpyridin-1-ium.
What is the SMILES notation for 1-dodecyl-3-heptadecylpyridin-1-ium?
The canonical SMILES for 1-dodecyl-3-heptadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCC)c1.
What is the InChIKey of 1-dodecyl-3-heptadecylpyridin-1-ium?
The InChIKey is KAYUMLHNNKNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-29-34-30-28-32-35(33-34)31-27-25-23-21-14-12-10-8-6-4-2/h28,30,32-33H,3-27,29,31H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-3-heptadecylpyridin-1-ium?
1-dodecyl-3-heptadecylpyridin-1-ium has a molecular weight of 486.89 g/mol, XLogP of 11.31, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-heptadecylpyridin-1-ium is sourced from PubChem (CID 69396835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).