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1,2,2,6,6-Pentamethylpiperidin-1-ium

PubChem CID
6989217
Structure
1,2,2,6,6-Pentamethylpiperidin-1-ium_small.png
1,2,2,6,6-Pentamethylpiperidin-1-ium_3D_Structure.png
Molecular Formula
Synonyms
  • XULIXFLCVXWHRF-UHFFFAOYSA-O
  • AKOS026749859
Molecular Weight
156.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2006-07-28
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,2,2,6,6-Pentamethylpiperidin-1-ium.png

1.2 3D Conformer

1.3 Crystal Structures

COD records with this CID as component

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,2,6,6-pentamethylpiperidin-1-ium
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3/p+1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

XULIXFLCVXWHRF-UHFFFAOYSA-O
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1(CCCC([NH+]1C)(C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H22N+
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
156.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
156.175224706 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
156.175224706 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
4.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
131
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Instrument Name
Bruker HX-90
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

4.1.2 15N NMR Spectra

Instrument Name
Bruker WH-180
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

8 Classification

8.1 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. SpectraBase
    1,2,2,6,6-Pentamethyl-piperidinium cation
    https://spectrabase.com/spectrum/3kgjek4lyWm
    1,2,2,6,6-Pentamethyl-piperidinium cation
    https://spectrabase.com/spectrum/CBJ7PmQo4ht
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  6. PATENTSCOPE (WIPO)
CONTENTS