2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium

C34H58N2+2 — CID 102323866

IUPAC2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
SMILESCCCCCCCCc1cccc[n+]1CCCCCCCC[n+]1ccccc1CCCCCCCC
InChIInChI=1S/C34H58N2/c1-3-5-7-9-13-17-25-33-27-19-23-31-35(33)29-21-15-11-12-16-22-30-36-32-24-20-28-34(36)26-18-14-10-8-6-4-2/h19-20,23-24,27-28,31-32H,3-18,21-22,25-26,29-30H2,1-2H3/q+2
InChIKeyUROJFVFPNQDKAQ-UHFFFAOYSA-N
MW494.85 g/mol
LogP9.11
Rot. Bonds23

About 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium

2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium (PubChem CID 102323866) has the molecular formula C34H58N2+2 and a molecular weight of 494.85 g/mol. Its IUPAC name is 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium.

Molecular Properties

Compound Name2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
PubChem CID102323866
Molecular FormulaC34H58N2+2
Molecular Weight494.85 g/mol
Exact Mass494.46
IUPAC Name2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
SMILESCCCCCCCCc1cccc[n+]1CCCCCCCC[n+]1ccccc1CCCCCCCC
InChIInChI=1S/C34H58N2/c1-3-5-7-9-13-17-25-33-27-19-23-31-35(33)29-21-15-11-12-16-22-30-36-32-24-20-28-34(36)26-18-14-10-8-6-4-2/h19-20,23-24,27-28,31-32H,3-18,21-22,25-26,29-30H2,1-2H3/q+2
InChIKeyUROJFVFPNQDKAQ-UHFFFAOYSA-N
XLogP9.11
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 59.11
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

2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
1-butyl-2-hexylpyridin-1-ium
CID 69233068
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
CID 11007274
1-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
2-decyl-1-ethylpyridin-1-ium
CID 86100946
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
1-butyl-2-propylpyridin-1-ium fluoride
CID 171569920

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The IUPAC name of 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium (CID 102323866) is 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium.
What is the SMILES notation for 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The canonical SMILES for 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium is CCCCCCCCc1cccc[n+]1CCCCCCCC[n+]1ccccc1CCCCCCCC.
What is the InChIKey of 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The InChIKey is UROJFVFPNQDKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N2/c1-3-5-7-9-13-17-25-33-27-19-23-31-35(33)29-21-15-11-12-16-22-30-36-32-24-20-28-34(36)26-18-14-10-8-6-4-2/h19-20,23-24,27-28,31-32H,3-18,21-22,25-26,29-30H2,1-2H3/q+2.
What are the key properties of 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium?
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium has a molecular weight of 494.85 g/mol, XLogP of 9.11, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium is sourced from PubChem (CID 102323866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).