3,5-didecyl-1-heptadecylpyridin-1-ium

C42H80N+ — CID 154159083

IUPAC3,5-didecyl-1-heptadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1cc(CCCCCCCCCC)cc(CCCCCCCCCC)c1
InChIInChI=1S/C42H80N/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-31-34-37-43-39-41(35-32-29-26-17-14-11-8-5-2)38-42(40-43)36-33-30-27-18-15-12-9-6-3/h38-40H,4-37H2,1-3H3/q+1
InChIKeyCGHYEYIJCRZXSW-UHFFFAOYSA-N
MW599.11 g/mol
LogP14.21
Rot. Bonds34

About 3,5-didecyl-1-heptadecylpyridin-1-ium

3,5-didecyl-1-heptadecylpyridin-1-ium (PubChem CID 154159083) has the molecular formula C42H80N+ and a molecular weight of 599.11 g/mol. Its IUPAC name is 3,5-didecyl-1-heptadecylpyridin-1-ium.

Molecular Properties

Compound Name3,5-didecyl-1-heptadecylpyridin-1-ium
PubChem CID154159083
Molecular FormulaC42H80N+
Molecular Weight599.11 g/mol
Exact Mass598.63
IUPAC Name3,5-didecyl-1-heptadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1cc(CCCCCCCCCC)cc(CCCCCCCCCC)c1
InChIInChI=1S/C42H80N/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-31-34-37-43-39-41(35-32-29-26-17-14-11-8-5-2)38-42(40-43)36-33-30-27-18-15-12-9-6-3/h38-40H,4-37H2,1-3H3/q+1
InChIKeyCGHYEYIJCRZXSW-UHFFFAOYSA-N
XLogP14.21
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 514.21
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

3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
CID 154158028
1-heptadecyl-3,5-dipropylpyridin-1-ium
CID 69388457
3,5-didodecyl-1-ethylpyridin-1-ium
CID 69391702
1-butyl-3,5-dipropylpyridin-1-ium
CID 69395141
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-octyl-1-undecylpyridin-1-ium
CID 69390098

Frequently Asked Questions

What is the IUPAC name of 3,5-didecyl-1-heptadecylpyridin-1-ium?
The IUPAC name of 3,5-didecyl-1-heptadecylpyridin-1-ium (CID 154159083) is 3,5-didecyl-1-heptadecylpyridin-1-ium.
What is the SMILES notation for 3,5-didecyl-1-heptadecylpyridin-1-ium?
The canonical SMILES for 3,5-didecyl-1-heptadecylpyridin-1-ium is CCCCCCCCCCCCCCCCC[n+]1cc(CCCCCCCCCC)cc(CCCCCCCCCC)c1.
What is the InChIKey of 3,5-didecyl-1-heptadecylpyridin-1-ium?
The InChIKey is CGHYEYIJCRZXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-31-34-37-43-39-41(35-32-29-26-17-14-11-8-5-2)38-42(40-43)36-33-30-27-18-15-12-9-6-3/h38-40H,4-37H2,1-3H3/q+1.
What are the key properties of 3,5-didecyl-1-heptadecylpyridin-1-ium?
3,5-didecyl-1-heptadecylpyridin-1-ium has a molecular weight of 599.11 g/mol, XLogP of 14.21, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-didecyl-1-heptadecylpyridin-1-ium is sourced from PubChem (CID 154159083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).