1-decyl-1-ethylpiperidin-1-ium acetate

C19H39NO2 — CID 171571443

IUPAC1-decyl-1-ethylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[N+]1(CC)CCCCC1
InChIInChI=1S/C17H36N.C2H4O2/c1-3-5-6-7-8-9-10-12-15-18(4-2)16-13-11-14-17-18;1-2(3)4/h3-17H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRAEDPJIFTPBJBL-UHFFFAOYSA-M
MW313.53 g/mol
LogP3.90
Rot. Bonds10

About 1-decyl-1-ethylpiperidin-1-ium acetate

1-decyl-1-ethylpiperidin-1-ium acetate (PubChem CID 171571443) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 1-decyl-1-ethylpiperidin-1-ium acetate.

Molecular Properties

Compound Name1-decyl-1-ethylpiperidin-1-ium acetate
PubChem CID171571443
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name1-decyl-1-ethylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[N+]1(CC)CCCCC1
InChIInChI=1S/C17H36N.C2H4O2/c1-3-5-6-7-8-9-10-12-15-18(4-2)16-13-11-14-17-18;1-2(3)4/h3-17H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRAEDPJIFTPBJBL-UHFFFAOYSA-M
XLogP3.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-hexylpyrrolidin-1-ium acetate
CID 171570231
1-butyl-1-hexylpiperidin-1-ium acetate
CID 171570881
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-decyl-1-propylpiperidin-1-ium
CID 171570313

Frequently Asked Questions

What is the IUPAC name of 1-decyl-1-ethylpiperidin-1-ium acetate?
The IUPAC name of 1-decyl-1-ethylpiperidin-1-ium acetate (CID 171571443) is 1-decyl-1-ethylpiperidin-1-ium acetate.
What is the SMILES notation for 1-decyl-1-ethylpiperidin-1-ium acetate?
The canonical SMILES for 1-decyl-1-ethylpiperidin-1-ium acetate is CC(=O)[O-].CCCCCCCCCC[N+]1(CC)CCCCC1.
What is the InChIKey of 1-decyl-1-ethylpiperidin-1-ium acetate?
The InChIKey is RAEDPJIFTPBJBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36N.C2H4O2/c1-3-5-6-7-8-9-10-12-15-18(4-2)16-13-11-14-17-18;1-2(3)4/h3-17H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-decyl-1-ethylpiperidin-1-ium acetate?
1-decyl-1-ethylpiperidin-1-ium acetate has a molecular weight of 313.53 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-1-ethylpiperidin-1-ium acetate is sourced from PubChem (CID 171571443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).