1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one

C25H44NO+ — CID 157248599

IUPAC1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
SMILESCCCCCCCCCCCCCCCCC[n+]1ccc(CC(C)=O)cc1
InChIInChI=1S/C25H44NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-25(19-22-26)23-24(2)27/h18-19,21-22H,3-17,20,23H2,1-2H3/q+1
InChIKeyGFOBDCPIUAPCPW-UHFFFAOYSA-N
MW374.63 g/mol
LogP6.98
Rot. Bonds18

About 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one

1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one (PubChem CID 157248599) has the molecular formula C25H44NO+ and a molecular weight of 374.63 g/mol. Its IUPAC name is 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
PubChem CID157248599
Molecular FormulaC25H44NO+
Molecular Weight374.63 g/mol
Exact Mass374.34
IUPAC Name1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
SMILESCCCCCCCCCCCCCCCCC[n+]1ccc(CC(C)=O)cc1
InChIInChI=1S/C25H44NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-25(19-22-26)23-24(2)27/h18-19,21-22H,3-17,20,23H2,1-2H3/q+1
InChIKeyGFOBDCPIUAPCPW-UHFFFAOYSA-N
XLogP6.98
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 56.98
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

1,10-bis(1-octylpyridin-1-ium-4-yl)decane-2,3,8,9-tetrone diiodide
CID 11679470
4-butyl-1-undecylpyridin-1-ium acetate
CID 171570834
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
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-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-octyl-4-propylpyridin-1-ium
CID 18377811
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456

Frequently Asked Questions

What is the IUPAC name of 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one?
The IUPAC name of 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one (CID 157248599) is 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one.
What is the SMILES notation for 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one?
The canonical SMILES for 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one is CCCCCCCCCCCCCCCCC[n+]1ccc(CC(C)=O)cc1.
What is the InChIKey of 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one?
The InChIKey is GFOBDCPIUAPCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-25(19-22-26)23-24(2)27/h18-19,21-22H,3-17,20,23H2,1-2H3/q+1.
What are the key properties of 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one?
1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one has a molecular weight of 374.63 g/mol, XLogP of 6.98, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one is sourced from PubChem (CID 157248599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).