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

C20H42I2N2O2 — CID 3066868

IUPAC1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
SMILESCC[N+]1(CCOCCOCC[N+]2(CC)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C20H42N2O2.2HI/c1-3-21(11-7-5-8-12-21)15-17-23-19-20-24-18-16-22(4-2)13-9-6-10-14-22;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMBOWCLHZBQQHEN-UHFFFAOYSA-L
MW596.38 g/mol
LogP-2.93
Rot. Bonds11

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

1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide (PubChem CID 3066868) has the molecular formula C20H42I2N2O2 and a molecular weight of 596.38 g/mol. Its IUPAC name is 1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide.

Molecular Properties

Compound Name1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
PubChem CID3066868
Molecular FormulaC20H42I2N2O2
Molecular Weight596.38 g/mol
Exact Mass596.13
IUPAC Name1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
SMILESCC[N+]1(CCOCCOCC[N+]2(CC)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C20H42N2O2.2HI/c1-3-21(11-7-5-8-12-21)15-17-23-19-20-24-18-16-22(4-2)13-9-6-10-14-22;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMBOWCLHZBQQHEN-UHFFFAOYSA-L
XLogP-2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.38
LogP ≤ 5-2.93
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-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide?
The IUPAC name of 1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide (CID 3066868) is 1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide.
What is the SMILES notation for 1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide?
The canonical SMILES for 1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide is CC[N+]1(CCOCCOCC[N+]2(CC)CCCCC2)CCCCC1.[I-].[I-].
What is the InChIKey of 1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide?
The InChIKey is MBOWCLHZBQQHEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42N2O2.2HI/c1-3-21(11-7-5-8-12-21)15-17-23-19-20-24-18-16-22(4-2)13-9-6-10-14-22;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide?
1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide has a molecular weight of 596.38 g/mol, XLogP of -2.93, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[2-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide is sourced from PubChem (CID 3066868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).