(3S)-1,1,3-trimethylpiperidin-1-ium-4-one

C8H16NO+ — CID 42587055

IUPAC(3S)-1,1,3-trimethylpiperidin-1-ium-4-one
SMILESC[C@H]1C[N+](C)(C)CCC1=O
InChIInChI=1S/C8H16NO/c1-7-6-9(2,3)5-4-8(7)10/h7H,4-6H2,1-3H3/q+1/t7-/m0/s1
InChIKeyKVYVNJNCBAMSKA-ZETCQYMHSA-N
MW142.22 g/mol
LogP0.67
Rot. Bonds

About (3S)-1,1,3-trimethylpiperidin-1-ium-4-one

(3S)-1,1,3-trimethylpiperidin-1-ium-4-one (PubChem CID 42587055) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is (3S)-1,1,3-trimethylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(3S)-1,1,3-trimethylpiperidin-1-ium-4-one
PubChem CID42587055
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name(3S)-1,1,3-trimethylpiperidin-1-ium-4-one
SMILESC[C@H]1C[N+](C)(C)CCC1=O
InChIInChI=1S/C8H16NO/c1-7-6-9(2,3)5-4-8(7)10/h7H,4-6H2,1-3H3/q+1/t7-/m0/s1
InChIKeyKVYVNJNCBAMSKA-ZETCQYMHSA-N
XLogP0.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,3-trimethylpiperidin-1-ium-4-one?
The IUPAC name of (3S)-1,1,3-trimethylpiperidin-1-ium-4-one (CID 42587055) is (3S)-1,1,3-trimethylpiperidin-1-ium-4-one.
What is the SMILES notation for (3S)-1,1,3-trimethylpiperidin-1-ium-4-one?
The canonical SMILES for (3S)-1,1,3-trimethylpiperidin-1-ium-4-one is C[C@H]1C[N+](C)(C)CCC1=O.
What is the InChIKey of (3S)-1,1,3-trimethylpiperidin-1-ium-4-one?
The InChIKey is KVYVNJNCBAMSKA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16NO/c1-7-6-9(2,3)5-4-8(7)10/h7H,4-6H2,1-3H3/q+1/t7-/m0/s1.
What are the key properties of (3S)-1,1,3-trimethylpiperidin-1-ium-4-one?
(3S)-1,1,3-trimethylpiperidin-1-ium-4-one has a molecular weight of 142.22 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,3-trimethylpiperidin-1-ium-4-one is sourced from PubChem (CID 42587055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).