1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide

C20H42I2N2 — CID 3048297

IUPAC1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
SMILESCC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C20H42N2.2HI/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOZKQKNRORLBWRX-UHFFFAOYSA-L
MW564.38 g/mol
LogP-1.40
Rot. Bonds9

About 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide

1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide (PubChem CID 3048297) has the molecular formula C20H42I2N2 and a molecular weight of 564.38 g/mol. Its IUPAC name is 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide.

Molecular Properties

Compound Name1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
PubChem CID3048297
Molecular FormulaC20H42I2N2
Molecular Weight564.38 g/mol
Exact Mass564.14
IUPAC Name1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
SMILESCC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C20H42N2.2HI/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOZKQKNRORLBWRX-UHFFFAOYSA-L
XLogP-1.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.38
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The IUPAC name of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide (CID 3048297) is 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide.
What is the SMILES notation for 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The canonical SMILES for 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide is CC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.[I-].[I-].
What is the InChIKey of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
The InChIKey is OZKQKNRORLBWRX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42N2.2HI/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide?
1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide has a molecular weight of 564.38 g/mol, XLogP of -1.40, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide is sourced from PubChem (CID 3048297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).