1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium

C50H96N+ — CID 69396103

IUPAC1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCCC)c(CCCCCCCCCCCCC)c1
InChIInChI=1S/C50H96N/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-46-51-47-45-49(43-40-37-34-31-28-20-17-14-11-8-5-2)50(48-51)44-41-38-35-32-29-21-18-15-12-9-6-3/h45,47-48H,4-44,46H2,1-3H3/q+1
InChIKeyYVXYQHDIYMOWTP-UHFFFAOYSA-N
MW711.32 g/mol
LogP17.33
Rot. Bonds42

About 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium

1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium (PubChem CID 69396103) has the molecular formula C50H96N+ and a molecular weight of 711.32 g/mol. Its IUPAC name is 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium.

Molecular Properties

Compound Name1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
PubChem CID69396103
Molecular FormulaC50H96N+
Molecular Weight711.32 g/mol
Exact Mass710.75
IUPAC Name1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCCC)c(CCCCCCCCCCCCC)c1
InChIInChI=1S/C50H96N/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-46-51-47-45-49(43-40-37-34-31-28-20-17-14-11-8-5-2)50(48-51)44-41-38-35-32-29-21-18-15-12-9-6-3/h45,47-48H,4-44,46H2,1-3H3/q+1
InChIKeyYVXYQHDIYMOWTP-UHFFFAOYSA-N
XLogP17.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.32
LogP ≤ 517.33
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
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522
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 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium?
The IUPAC name of 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium (CID 69396103) is 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium.
What is the SMILES notation for 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium?
The canonical SMILES for 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium is CCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCCC)c(CCCCCCCCCCCCC)c1.
What is the InChIKey of 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium?
The InChIKey is YVXYQHDIYMOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96N/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-46-51-47-45-49(43-40-37-34-31-28-20-17-14-11-8-5-2)50(48-51)44-41-38-35-32-29-21-18-15-12-9-6-3/h45,47-48H,4-44,46H2,1-3H3/q+1.
What are the key properties of 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium?
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium has a molecular weight of 711.32 g/mol, XLogP of 17.33, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium is sourced from PubChem (CID 69396103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).