3-nonadecyl-1-tridecylpyridin-1-ium

C37H70N+ — CID 69393724

IUPAC3-nonadecyl-1-tridecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCC)c1
InChIInChI=1S/C37H70N/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-32-37-33-31-35-38(36-37)34-30-28-26-24-22-14-12-10-8-6-4-2/h31,33,35-36H,3-30,32,34H2,1-2H3/q+1
InChIKeyLXNUUBYKCGMFOO-UHFFFAOYSA-N
MW528.97 g/mol
LogP12.48
Rot. Bonds30

About 3-nonadecyl-1-tridecylpyridin-1-ium

3-nonadecyl-1-tridecylpyridin-1-ium (PubChem CID 69393724) has the molecular formula C37H70N+ and a molecular weight of 528.97 g/mol. Its IUPAC name is 3-nonadecyl-1-tridecylpyridin-1-ium.

Molecular Properties

Compound Name3-nonadecyl-1-tridecylpyridin-1-ium
PubChem CID69393724
Molecular FormulaC37H70N+
Molecular Weight528.97 g/mol
Exact Mass528.55
IUPAC Name3-nonadecyl-1-tridecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCC)c1
InChIInChI=1S/C37H70N/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-32-37-33-31-35-38(36-37)34-30-28-26-24-22-14-12-10-8-6-4-2/h31,33,35-36H,3-30,32,34H2,1-2H3/q+1
InChIKeyLXNUUBYKCGMFOO-UHFFFAOYSA-N
XLogP12.48
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 512.48
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
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
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
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 3-nonadecyl-1-tridecylpyridin-1-ium?
The IUPAC name of 3-nonadecyl-1-tridecylpyridin-1-ium (CID 69393724) is 3-nonadecyl-1-tridecylpyridin-1-ium.
What is the SMILES notation for 3-nonadecyl-1-tridecylpyridin-1-ium?
The canonical SMILES for 3-nonadecyl-1-tridecylpyridin-1-ium is CCCCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCC)c1.
What is the InChIKey of 3-nonadecyl-1-tridecylpyridin-1-ium?
The InChIKey is LXNUUBYKCGMFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-32-37-33-31-35-38(36-37)34-30-28-26-24-22-14-12-10-8-6-4-2/h31,33,35-36H,3-30,32,34H2,1-2H3/q+1.
What are the key properties of 3-nonadecyl-1-tridecylpyridin-1-ium?
3-nonadecyl-1-tridecylpyridin-1-ium has a molecular weight of 528.97 g/mol, XLogP of 12.48, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonadecyl-1-tridecylpyridin-1-ium is sourced from PubChem (CID 69393724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).