1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one

C37H68NO+ — CID 66697224

IUPAC1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1CC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H68NO/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-33-38-34-30-28-31-36(38)35-37(39)32-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,30-31,34H,3-27,29,32-33,35H2,1-2H3/q+1
InChIKeyNCFXVDCWUCXTCU-UHFFFAOYSA-N
MW542.96 g/mol
LogP11.66
Rot. Bonds30

About 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one

1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one (PubChem CID 66697224) has the molecular formula C37H68NO+ and a molecular weight of 542.96 g/mol. Its IUPAC name is 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one.

Molecular Properties

Compound Name1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one
PubChem CID66697224
Molecular FormulaC37H68NO+
Molecular Weight542.96 g/mol
Exact Mass542.53
IUPAC Name1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1CC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H68NO/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-33-38-34-30-28-31-36(38)35-37(39)32-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,30-31,34H,3-27,29,32-33,35H2,1-2H3/q+1
InChIKeyNCFXVDCWUCXTCU-UHFFFAOYSA-N
XLogP11.66
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-1-hexylpyridin-1-ium acetate
CID 171570105
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
1-decyl-2-ethylpyridin-1-ium cyanide
CID 171570055
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
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-butyl-1-dodecylpyridin-1-ium
CID 171570143
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
CID 11007274
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-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one?
The IUPAC name of 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one (CID 66697224) is 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one.
What is the SMILES notation for 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one?
The canonical SMILES for 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one is CCCCCCCCCCCCCCCC[n+]1ccccc1CC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one?
The InChIKey is NCFXVDCWUCXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68NO/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-33-38-34-30-28-31-36(38)35-37(39)32-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,30-31,34H,3-27,29,32-33,35H2,1-2H3/q+1.
What are the key properties of 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one?
1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one has a molecular weight of 542.96 g/mol, XLogP of 11.66, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one is sourced from PubChem (CID 66697224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).