(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate

C10H20NO2+ — CID 3038582

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate
SMILESCC(=O)OCC1CC[N+](C)(C)CC1
InChIInChI=1S/C10H20NO2/c1-9(12)13-8-10-4-6-11(2,3)7-5-10/h10H,4-8H2,1-3H3/q+1
InChIKeyHUXVCNRIXLFHST-UHFFFAOYSA-N
MW186.27 g/mol
LogP1.04
Rot. Bonds2

About (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate

(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate (PubChem CID 3038582) has the molecular formula C10H20NO2+ and a molecular weight of 186.27 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate
PubChem CID3038582
Molecular FormulaC10H20NO2+
Molecular Weight186.27 g/mol
Exact Mass186.15
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate
SMILESCC(=O)OCC1CC[N+](C)(C)CC1
InChIInChI=1S/C10H20NO2/c1-9(12)13-8-10-4-6-11(2,3)7-5-10/h10H,4-8H2,1-3H3/q+1
InChIKeyHUXVCNRIXLFHST-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate (CID 3038582) is (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate is CC(=O)OCC1CC[N+](C)(C)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate?
The InChIKey is HUXVCNRIXLFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO2/c1-9(12)13-8-10-4-6-11(2,3)7-5-10/h10H,4-8H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate?
(1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate has a molecular weight of 186.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl)methyl acetate is sourced from PubChem (CID 3038582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).