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

C36H68N+ — CID 69396186

IUPAC1-pentyl-3,4-di(tridecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCc1cc[n+](CCCCC)cc1CCCCCCCCCCCCC
InChIInChI=1S/C36H68N/c1-4-7-10-12-14-16-18-20-22-24-26-29-35-31-33-37(32-28-9-6-3)34-36(35)30-27-25-23-21-19-17-15-13-11-8-5-2/h31,33-34H,4-30,32H2,1-3H3/q+1
InChIKeyYKINFRCWLXLRRF-UHFFFAOYSA-N
MW514.95 g/mol
LogP11.87
Rot. Bonds28

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

1-pentyl-3,4-di(tridecyl)pyridin-1-ium (PubChem CID 69396186) has the molecular formula C36H68N+ and a molecular weight of 514.95 g/mol. Its IUPAC name is 1-pentyl-3,4-di(tridecyl)pyridin-1-ium.

Molecular Properties

Compound Name1-pentyl-3,4-di(tridecyl)pyridin-1-ium
PubChem CID69396186
Molecular FormulaC36H68N+
Molecular Weight514.95 g/mol
Exact Mass514.53
IUPAC Name1-pentyl-3,4-di(tridecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCc1cc[n+](CCCCC)cc1CCCCCCCCCCCCC
InChIInChI=1S/C36H68N/c1-4-7-10-12-14-16-18-20-22-24-26-29-35-31-33-37(32-28-9-6-3)34-36(35)30-27-25-23-21-19-17-15-13-11-8-5-2/h31,33-34H,4-30,32H2,1-3H3/q+1
InChIKeyYKINFRCWLXLRRF-UHFFFAOYSA-N
XLogP11.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 511.87
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
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
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-pentyl-3,4-di(tridecyl)pyridin-1-ium?
The IUPAC name of 1-pentyl-3,4-di(tridecyl)pyridin-1-ium (CID 69396186) is 1-pentyl-3,4-di(tridecyl)pyridin-1-ium.
What is the SMILES notation for 1-pentyl-3,4-di(tridecyl)pyridin-1-ium?
The canonical SMILES for 1-pentyl-3,4-di(tridecyl)pyridin-1-ium is CCCCCCCCCCCCCc1cc[n+](CCCCC)cc1CCCCCCCCCCCCC.
What is the InChIKey of 1-pentyl-3,4-di(tridecyl)pyridin-1-ium?
The InChIKey is YKINFRCWLXLRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N/c1-4-7-10-12-14-16-18-20-22-24-26-29-35-31-33-37(32-28-9-6-3)34-36(35)30-27-25-23-21-19-17-15-13-11-8-5-2/h31,33-34H,4-30,32H2,1-3H3/q+1.
What are the key properties of 1-pentyl-3,4-di(tridecyl)pyridin-1-ium?
1-pentyl-3,4-di(tridecyl)pyridin-1-ium has a molecular weight of 514.95 g/mol, XLogP of 11.87, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3,4-di(tridecyl)pyridin-1-ium is sourced from PubChem (CID 69396186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).