ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide

C14H32I2N2 — CID 3048287

IUPACethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCC1CC[N+](C)(CC)CC1.[I-].[I-]
InChIInChI=1S/C14H32N2.2HI/c1-6-15(3,4)11-8-14-9-12-16(5,7-2)13-10-14;;/h14H,6-13H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyGFNVVUBUWBTSAN-UHFFFAOYSA-L
MW482.23 g/mol
LogP-3.64
Rot. Bonds5

About ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide

ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide (PubChem CID 3048287) has the molecular formula C14H32I2N2 and a molecular weight of 482.23 g/mol. Its IUPAC name is ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide.

Molecular Properties

Compound Nameethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide
PubChem CID3048287
Molecular FormulaC14H32I2N2
Molecular Weight482.23 g/mol
Exact Mass482.07
IUPAC Nameethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCC1CC[N+](C)(CC)CC1.[I-].[I-]
InChIInChI=1S/C14H32N2.2HI/c1-6-15(3,4)11-8-14-9-12-16(5,7-2)13-10-14;;/h14H,6-13H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyGFNVVUBUWBTSAN-UHFFFAOYSA-L
XLogP-3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.23
LogP ≤ 5-3.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide?
The IUPAC name of ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide (CID 3048287) is ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide.
What is the SMILES notation for ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide?
The canonical SMILES for ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide is CC[N+](C)(C)CCC1CC[N+](C)(CC)CC1.[I-].[I-].
What is the InChIKey of ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide?
The InChIKey is GFNVVUBUWBTSAN-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H32N2.2HI/c1-6-15(3,4)11-8-14-9-12-16(5,7-2)13-10-14;;/h14H,6-13H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide?
ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide has a molecular weight of 482.23 g/mol, XLogP of -3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(1-ethyl-1-methylpiperidin-1-ium-4-yl)ethyl]-dimethylazanium diiodide is sourced from PubChem (CID 3048287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).