3,4-didodecyl-1-tridecylpyridin-1-ium

C42H80N+ — CID 69394522

IUPAC3,4-didodecyl-1-tridecylpyridin-1-ium
SMILESCCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1
InChIInChI=1S/C42H80N/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-41(35-32-29-26-23-20-17-14-11-8-5-2)42(40-43)36-33-30-27-24-21-18-15-12-9-6-3/h37,39-40H,4-36,38H2,1-3H3/q+1
InChIKeyBFBYULBRTZQJGB-UHFFFAOYSA-N
MW599.11 g/mol
LogP14.21
Rot. Bonds34

About 3,4-didodecyl-1-tridecylpyridin-1-ium

3,4-didodecyl-1-tridecylpyridin-1-ium (PubChem CID 69394522) has the molecular formula C42H80N+ and a molecular weight of 599.11 g/mol. Its IUPAC name is 3,4-didodecyl-1-tridecylpyridin-1-ium.

Molecular Properties

Compound Name3,4-didodecyl-1-tridecylpyridin-1-ium
PubChem CID69394522
Molecular FormulaC42H80N+
Molecular Weight599.11 g/mol
Exact Mass598.63
IUPAC Name3,4-didodecyl-1-tridecylpyridin-1-ium
SMILESCCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1
InChIInChI=1S/C42H80N/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-41(35-32-29-26-23-20-17-14-11-8-5-2)42(40-43)36-33-30-27-24-21-18-15-12-9-6-3/h37,39-40H,4-36,38H2,1-3H3/q+1
InChIKeyBFBYULBRTZQJGB-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

3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
1-hexyl-3,4-dioctadecylpyridin-1-ium
CID 69397269
1-pentyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396186
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
CID 69396202
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
CID 69388075
1-heptyl-3,4-dioctadecylpyridin-1-ium
CID 69395112
3,4-diheptyl-1-pentylpyridin-1-ium
CID 69397631
1-heptyl-3,4-di(tetradecyl)pyridin-1-ium
CID 69398053

Frequently Asked Questions

What is the IUPAC name of 3,4-didodecyl-1-tridecylpyridin-1-ium?
The IUPAC name of 3,4-didodecyl-1-tridecylpyridin-1-ium (CID 69394522) is 3,4-didodecyl-1-tridecylpyridin-1-ium.
What is the SMILES notation for 3,4-didodecyl-1-tridecylpyridin-1-ium?
The canonical SMILES for 3,4-didodecyl-1-tridecylpyridin-1-ium is CCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1.
What is the InChIKey of 3,4-didodecyl-1-tridecylpyridin-1-ium?
The InChIKey is BFBYULBRTZQJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N/c1-4-7-10-13-16-19-22-25-28-31-34-38-43-39-37-41(35-32-29-26-23-20-17-14-11-8-5-2)42(40-43)36-33-30-27-24-21-18-15-12-9-6-3/h37,39-40H,4-36,38H2,1-3H3/q+1.
What are the key properties of 3,4-didodecyl-1-tridecylpyridin-1-ium?
3,4-didodecyl-1-tridecylpyridin-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 3,4-didodecyl-1-tridecylpyridin-1-ium is sourced from PubChem (CID 69394522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).