4-heptadecyl-1-oxidopyridin-1-ium

C22H39NO — CID 3816963

IUPAC4-heptadecyl-1-oxidopyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1cc[n+]([O-])cc1
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-23(24)21-19-22/h18-21H,2-17H2,1H3
InChIKeyBHFGFXHFNHKJIY-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.73
Rot. Bonds16

About 4-heptadecyl-1-oxidopyridin-1-ium

4-heptadecyl-1-oxidopyridin-1-ium (PubChem CID 3816963) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 4-heptadecyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-heptadecyl-1-oxidopyridin-1-ium
PubChem CID3816963
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name4-heptadecyl-1-oxidopyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1cc[n+]([O-])cc1
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-23(24)21-19-22/h18-21H,2-17H2,1H3
InChIKeyBHFGFXHFNHKJIY-UHFFFAOYSA-N
XLogP6.73
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-ethyl-4-nonadecylpyridin-1-ium
CID 69394925
4-pentadecyl-1-propylpyridin-1-ium
CID 69392060
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600

Frequently Asked Questions

What is the IUPAC name of 4-heptadecyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-heptadecyl-1-oxidopyridin-1-ium (CID 3816963) is 4-heptadecyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-heptadecyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-heptadecyl-1-oxidopyridin-1-ium is CCCCCCCCCCCCCCCCCc1cc[n+]([O-])cc1.
What is the InChIKey of 4-heptadecyl-1-oxidopyridin-1-ium?
The InChIKey is BHFGFXHFNHKJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-23(24)21-19-22/h18-21H,2-17H2,1H3.
What are the key properties of 4-heptadecyl-1-oxidopyridin-1-ium?
4-heptadecyl-1-oxidopyridin-1-ium has a molecular weight of 333.56 g/mol, XLogP of 6.73, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadecyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 3816963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).