2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium

C13H28N2O2+2 — CID 3065836

IUPAC2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C1CCC[N+](C)(C)C1
InChIInChI=1S/C13H28N2O2/c1-14(2,3)9-10-17-13(16)12-7-6-8-15(4,5)11-12/h12H,6-11H2,1-5H3/q+2
InChIKeySERTZVLJTRGMPQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP0.72
Rot. Bonds4

About 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium

2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium (PubChem CID 3065836) has the molecular formula C13H28N2O2+2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium
PubChem CID3065836
Molecular FormulaC13H28N2O2+2
Molecular Weight244.38 g/mol
Exact Mass244.21
IUPAC Name2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C1CCC[N+](C)(C)C1
InChIInChI=1S/C13H28N2O2/c1-14(2,3)9-10-17-13(16)12-7-6-8-15(4,5)11-12/h12H,6-11H2,1-5H3/q+2
InChIKeySERTZVLJTRGMPQ-UHFFFAOYSA-N
XLogP0.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 50.72
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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Related Compounds

trimethyl-[2-[(2R,6S)-1,1,6-trimethylpiperidin-1-ium-2-carbonyl]oxyethyl]azanium
CID 76962904
1-(1,1-dimethylpiperidin-1-ium-3-yl)ethanone
CID 134125690
butyl-[2-(cyclopentanecarbonyloxy)ethyl]-ethyl-propylazanium;2-(cyclohexanecarbonyloxy)ethyl-triethylazanium;2-(cyclohexanecarbonyloxy)ethyl-trimethylazanium;2-(cyclopentanecarbonyloxy)ethyl-ethyl-dipropylazanium;2-(cyclopentanecarbonyloxy)ethyl-triethylazanium;2-(cyclopentanecarbonyloxy)ethyl-trimethylazanium
CID 159610142
methyl 1-ethyl-1-methylpiperidin-1-ium-3-carboxylate bromide
CID 3048291
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-fluoroethyl cyclobutanecarboxylate
CID 45090053
2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclobutanecarboxylate
CID 10192770
butyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-ethyl-propylazanium;butyl-ethyl-[2-(2-methylpropanoyloxy)ethyl]-propylazanium;2-(cyclopentanecarbonyloxy)ethyl-triethylazanium;2-(cyclopentanecarbonyloxy)ethyl-trimethylazanium;2-(2,2-dimethylpropanoyloxy)ethyl-ethyl-dipropylazanium;2-(2,2-dimethylpropanoyloxy)ethyl-triethylazanium;2-(2,2-dimethylpropanoyloxy)ethyl-trimethylazanium;ethyl-[2-(2-methylpropanoyloxy)ethyl]-dipropylazanium;triethyl-[2-(2-methylpropanoyloxy)ethyl]azanium;trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium
CID 157137117
CID 158732412
CID 158732412
nonyl cyclopentanecarboxylate
CID 575427
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium (CID 3065836) is 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)C1CCC[N+](C)(C)C1.
What is the InChIKey of 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium?
The InChIKey is SERTZVLJTRGMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-14(2,3)9-10-17-13(16)12-7-6-8-15(4,5)11-12/h12H,6-11H2,1-5H3/q+2.
What are the key properties of 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium?
2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium has a molecular weight of 244.38 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 3065836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).