2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium

C52H94N2+2 — CID 101475531

IUPAC2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCc1cccc[n+]1CCCCCCCCCC[n+]1ccccc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C52H94N2/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-43-51-45-37-41-49-53(51)47-39-33-29-25-26-30-34-40-48-54-50-42-38-46-52(54)44-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42,45-46,49-50H,3-36,39-40,43-44,47-48H2,1-2H3/q+2
InChIKeySXOWQQOEAODALZ-UHFFFAOYSA-N
MW747.34 g/mol
LogP16.13
Rot. Bonds41

About 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium

2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium (PubChem CID 101475531) has the molecular formula C52H94N2+2 and a molecular weight of 747.34 g/mol. Its IUPAC name is 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium.

Molecular Properties

Compound Name2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
PubChem CID101475531
Molecular FormulaC52H94N2+2
Molecular Weight747.34 g/mol
Exact Mass746.74
IUPAC Name2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCc1cccc[n+]1CCCCCCCCCC[n+]1ccccc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C52H94N2/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-43-51-45-37-41-49-53(51)47-39-33-29-25-26-30-34-40-48-54-50-42-38-46-52(54)44-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42,45-46,49-50H,3-36,39-40,43-44,47-48H2,1-2H3/q+2
InChIKeySXOWQQOEAODALZ-UHFFFAOYSA-N
XLogP16.13
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.34
LogP ≤ 516.13
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'}

Analyze 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium with MolForge

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Related Compounds

2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
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-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium?
The IUPAC name of 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium (CID 101475531) is 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium.
What is the SMILES notation for 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium?
The canonical SMILES for 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium is CCCCCCCCCCCCCCCCc1cccc[n+]1CCCCCCCCCC[n+]1ccccc1CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium?
The InChIKey is SXOWQQOEAODALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H94N2/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-43-51-45-37-41-49-53(51)47-39-33-29-25-26-30-34-40-48-54-50-42-38-46-52(54)44-36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42,45-46,49-50H,3-36,39-40,43-44,47-48H2,1-2H3/q+2.
What are the key properties of 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium?
2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium has a molecular weight of 747.34 g/mol, XLogP of 16.13, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium is sourced from PubChem (CID 101475531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).