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

C18H38I2N2O2 — CID 3047762

IUPAC1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
SMILESC[N+]1(CCOCCOCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C18H38N2O2.2HI/c1-19(9-5-3-6-10-19)13-15-21-17-18-22-16-14-20(2)11-7-4-8-12-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyVTOYPPBWXHVFGZ-UHFFFAOYSA-L
MW568.32 g/mol
LogP-3.71
Rot. Bonds9

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

1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide (PubChem CID 3047762) has the molecular formula C18H38I2N2O2 and a molecular weight of 568.32 g/mol. Its IUPAC name is 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
PubChem CID3047762
Molecular FormulaC18H38I2N2O2
Molecular Weight568.32 g/mol
Exact Mass568.10
IUPAC Name1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
SMILESC[N+]1(CCOCCOCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C18H38N2O2.2HI/c1-19(9-5-3-6-10-19)13-15-21-17-18-22-16-14-20(2)11-7-4-8-12-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyVTOYPPBWXHVFGZ-UHFFFAOYSA-L
XLogP-3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.32
LogP ≤ 5-3.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide?
The IUPAC name of 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide (CID 3047762) is 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide.
What is the SMILES notation for 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide?
The canonical SMILES for 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide is C[N+]1(CCOCCOCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-].
What is the InChIKey of 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide?
The InChIKey is VTOYPPBWXHVFGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38N2O2.2HI/c1-19(9-5-3-6-10-19)13-15-21-17-18-22-16-14-20(2)11-7-4-8-12-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide?
1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide has a molecular weight of 568.32 g/mol, XLogP of -3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide is sourced from PubChem (CID 3047762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).