3-hexadecyl-1-octadecylpyridin-1-ium

C39H74N+ — CID 69395043

IUPAC3-hexadecyl-1-octadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C39H74N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-40-37-33-35-39(38-40)34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33,35,37-38H,3-32,34,36H2,1-2H3/q+1
InChIKeyRUVNRCMHQUVJCP-UHFFFAOYSA-N
MW557.03 g/mol
LogP13.26
Rot. Bonds32

About 3-hexadecyl-1-octadecylpyridin-1-ium

3-hexadecyl-1-octadecylpyridin-1-ium (PubChem CID 69395043) has the molecular formula C39H74N+ and a molecular weight of 557.03 g/mol. Its IUPAC name is 3-hexadecyl-1-octadecylpyridin-1-ium.

Molecular Properties

Compound Name3-hexadecyl-1-octadecylpyridin-1-ium
PubChem CID69395043
Molecular FormulaC39H74N+
Molecular Weight557.03 g/mol
Exact Mass556.58
IUPAC Name3-hexadecyl-1-octadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C39H74N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-40-37-33-35-39(38-40)34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33,35,37-38H,3-32,34,36H2,1-2H3/q+1
InChIKeyRUVNRCMHQUVJCP-UHFFFAOYSA-N
XLogP13.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.03
LogP ≤ 513.26
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
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-hexadecylpyridin-1-ium
CID 69391952

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-1-octadecylpyridin-1-ium?
The IUPAC name of 3-hexadecyl-1-octadecylpyridin-1-ium (CID 69395043) is 3-hexadecyl-1-octadecylpyridin-1-ium.
What is the SMILES notation for 3-hexadecyl-1-octadecylpyridin-1-ium?
The canonical SMILES for 3-hexadecyl-1-octadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 3-hexadecyl-1-octadecylpyridin-1-ium?
The InChIKey is RUVNRCMHQUVJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-40-37-33-35-39(38-40)34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33,35,37-38H,3-32,34,36H2,1-2H3/q+1.
What are the key properties of 3-hexadecyl-1-octadecylpyridin-1-ium?
3-hexadecyl-1-octadecylpyridin-1-ium has a molecular weight of 557.03 g/mol, XLogP of 13.26, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-1-octadecylpyridin-1-ium is sourced from PubChem (CID 69395043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).