2,3-dihexadecyl-1-octadecylpyridin-1-ium

C55H106N+ — CID 69394847

IUPAC2,3-dihexadecyl-1-octadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C55H106N/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-52-56-53-48-50-54(49-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55(56)51-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h48,50,53H,4-47,49,51-52H2,1-3H3/q+1
InChIKeyNTZSMQPACVTESA-UHFFFAOYSA-N
MW781.46 g/mol
LogP19.28
Rot. Bonds47

About 2,3-dihexadecyl-1-octadecylpyridin-1-ium

2,3-dihexadecyl-1-octadecylpyridin-1-ium (PubChem CID 69394847) has the molecular formula C55H106N+ and a molecular weight of 781.46 g/mol. Its IUPAC name is 2,3-dihexadecyl-1-octadecylpyridin-1-ium.

Molecular Properties

Compound Name2,3-dihexadecyl-1-octadecylpyridin-1-ium
PubChem CID69394847
Molecular FormulaC55H106N+
Molecular Weight781.46 g/mol
Exact Mass780.83
IUPAC Name2,3-dihexadecyl-1-octadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C55H106N/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-52-56-53-48-50-54(49-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55(56)51-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h48,50,53H,4-47,49,51-52H2,1-3H3/q+1
InChIKeyNTZSMQPACVTESA-UHFFFAOYSA-N
XLogP19.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.46
LogP ≤ 519.28
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

1,2,3-tri(tridecyl)pyridin-1-ium
CID 69393542
1-methyl-2,3-dioctadecylpyridin-1-ium
CID 90933587
2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
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
3-hexadecyl-2-undecylpyridin-1-ium-1-sulfonate
CID 175157184
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexadecyl-1-octadecylpyridin-1-ium?
The IUPAC name of 2,3-dihexadecyl-1-octadecylpyridin-1-ium (CID 69394847) is 2,3-dihexadecyl-1-octadecylpyridin-1-ium.
What is the SMILES notation for 2,3-dihexadecyl-1-octadecylpyridin-1-ium?
The canonical SMILES for 2,3-dihexadecyl-1-octadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihexadecyl-1-octadecylpyridin-1-ium?
The InChIKey is NTZSMQPACVTESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106N/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-52-56-53-48-50-54(49-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55(56)51-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h48,50,53H,4-47,49,51-52H2,1-3H3/q+1.
What are the key properties of 2,3-dihexadecyl-1-octadecylpyridin-1-ium?
2,3-dihexadecyl-1-octadecylpyridin-1-ium has a molecular weight of 781.46 g/mol, XLogP of 19.28, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecyl-1-octadecylpyridin-1-ium is sourced from PubChem (CID 69394847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).