1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium

C16H34N2O+2 — CID 3048565

IUPAC1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
SMILESC[N+]1(CCOCC[N+]2(C)CCCCC2)CCCCC1
InChIInChI=1S/C16H34N2O/c1-17(9-5-3-6-10-17)13-15-19-16-14-18(2)11-7-4-8-12-18/h3-16H2,1-2H3/q+2
InChIKeyIANAEAHDOBWSGL-UHFFFAOYSA-N
MW270.46 g/mol
LogP2.26
Rot. Bonds6

About 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium

1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium (PubChem CID 3048565) has the molecular formula C16H34N2O+2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
PubChem CID3048565
Molecular FormulaC16H34N2O+2
Molecular Weight270.46 g/mol
Exact Mass270.27
IUPAC Name1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
SMILESC[N+]1(CCOCC[N+]2(C)CCCCC2)CCCCC1
InChIInChI=1S/C16H34N2O/c1-17(9-5-3-6-10-17)13-15-19-16-14-18(2)11-7-4-8-12-18/h3-16H2,1-2H3/q+2
InChIKeyIANAEAHDOBWSGL-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium (CID 3048565) is 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium is C[N+]1(CCOCC[N+]2(C)CCCCC2)CCCCC1.
What is the InChIKey of 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The InChIKey is IANAEAHDOBWSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O/c1-17(9-5-3-6-10-17)13-15-19-16-14-18(2)11-7-4-8-12-18/h3-16H2,1-2H3/q+2.
What are the key properties of 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium has a molecular weight of 270.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium is sourced from PubChem (CID 3048565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).