1-butyl-1-hexylpiperidin-1-ium acetate

C17H35NO2 — CID 171570881

IUPAC1-butyl-1-hexylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCC[N+]1(CCCC)CCCCC1
InChIInChI=1S/C15H32N.C2H4O2/c1-3-5-7-9-13-16(12-6-4-2)14-10-8-11-15-16;1-2(3)4/h3-15H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyQCNQWPZDWAJBGO-UHFFFAOYSA-M
MW285.47 g/mol
LogP3.12
Rot. Bonds8

About 1-butyl-1-hexylpiperidin-1-ium acetate

1-butyl-1-hexylpiperidin-1-ium acetate (PubChem CID 171570881) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 1-butyl-1-hexylpiperidin-1-ium acetate.

Molecular Properties

Compound Name1-butyl-1-hexylpiperidin-1-ium acetate
PubChem CID171570881
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name1-butyl-1-hexylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCC[N+]1(CCCC)CCCCC1
InChIInChI=1S/C15H32N.C2H4O2/c1-3-5-7-9-13-16(12-6-4-2)14-10-8-11-15-16;1-2(3)4/h3-15H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyQCNQWPZDWAJBGO-UHFFFAOYSA-M
XLogP3.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 53.12
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-decyl-1-ethylpiperidin-1-ium acetate
CID 171571443
1-ethyl-1-hexylpyrrolidin-1-ium acetate
CID 171570231
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
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-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-hexylpiperidin-1-ium acetate?
The IUPAC name of 1-butyl-1-hexylpiperidin-1-ium acetate (CID 171570881) is 1-butyl-1-hexylpiperidin-1-ium acetate.
What is the SMILES notation for 1-butyl-1-hexylpiperidin-1-ium acetate?
The canonical SMILES for 1-butyl-1-hexylpiperidin-1-ium acetate is CC(=O)[O-].CCCCCC[N+]1(CCCC)CCCCC1.
What is the InChIKey of 1-butyl-1-hexylpiperidin-1-ium acetate?
The InChIKey is QCNQWPZDWAJBGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32N.C2H4O2/c1-3-5-7-9-13-16(12-6-4-2)14-10-8-11-15-16;1-2(3)4/h3-15H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-1-hexylpiperidin-1-ium acetate?
1-butyl-1-hexylpiperidin-1-ium acetate has a molecular weight of 285.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-hexylpiperidin-1-ium acetate is sourced from PubChem (CID 171570881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).