4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium

C16H34N2+2 — CID 89441858

IUPAC4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCC(CCC2CC[N+](C)(C)CC2)CC1
InChIInChI=1S/C16H34N2/c1-17(2)11-7-15(8-12-17)5-6-16-9-13-18(3,4)14-10-16/h15-16H,5-14H2,1-4H3/q+2
InChIKeyNFNRHERJQALSMR-UHFFFAOYSA-N
MW254.46 g/mol
LogP2.74
Rot. Bonds3

About 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium

4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium (PubChem CID 89441858) has the molecular formula C16H34N2+2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium
PubChem CID89441858
Molecular FormulaC16H34N2+2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCC(CCC2CC[N+](C)(C)CC2)CC1
InChIInChI=1S/C16H34N2/c1-17(2)11-7-15(8-12-17)5-6-16-9-13-18(3,4)14-10-16/h15-16H,5-14H2,1-4H3/q+2
InChIKeyNFNRHERJQALSMR-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethyl-4-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
CID 163343251
4-tert-butyl-1,1-dimethylpiperidin-1-ium iodide
CID 71352793
2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)oxycyclohexyl]-N-methylethanamine;ethane
CID 171641741
1,1-dimethylaziridin-1-ium iodide
CID 88764737
2-cyclopropylethylcyclopropane;ethene
CID 174963089
ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium
CID 3048288
1-propan-2-yl-4-[2-(4-propan-2-ylcyclohexyl)ethyl]cyclohexane
CID 154060378
3-bromo-1,1-dimethylpyrrolidin-1-ium
CID 146629635
1,1-dimethylpiperidin-1-ium-4-carboxylic acid;hydroiodide
CID 175590401
(3R)-1,1-dimethylpyrrolidin-1-ium-3-ol iodide
CID 146627833
1-(methoxymethyl)-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexane
CID 19899769
1-(2-cyclohexylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane
CID 70430254

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium?
The IUPAC name of 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium (CID 89441858) is 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium?
The canonical SMILES for 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium is C[N+]1(C)CCC(CCC2CC[N+](C)(C)CC2)CC1.
What is the InChIKey of 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium?
The InChIKey is NFNRHERJQALSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-17(2)11-7-15(8-12-17)5-6-16-9-13-18(3,4)14-10-16/h15-16H,5-14H2,1-4H3/q+2.
What are the key properties of 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium?
4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium has a molecular weight of 254.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 89441858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).