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

C15H34I2N2O — CID 3048517

IUPACdiethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
SMILESCC[N+](C)(CC)CCOCC[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C15H34N2O.2HI/c1-5-16(3,6-2)12-14-18-15-13-17(4)10-8-7-9-11-17;;/h5-15H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyCWVGVPZANOTPDH-UHFFFAOYSA-L
MW512.26 g/mol
LogP-3.87
Rot. Bonds8

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

diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide (PubChem CID 3048517) has the molecular formula C15H34I2N2O and a molecular weight of 512.26 g/mol. Its IUPAC name is diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide.

Molecular Properties

Compound Namediethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
PubChem CID3048517
Molecular FormulaC15H34I2N2O
Molecular Weight512.26 g/mol
Exact Mass512.08
IUPAC Namediethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
SMILESCC[N+](C)(CC)CCOCC[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C15H34N2O.2HI/c1-5-16(3,6-2)12-14-18-15-13-17(4)10-8-7-9-11-17;;/h5-15H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyCWVGVPZANOTPDH-UHFFFAOYSA-L
XLogP-3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.26
LogP ≤ 5-3.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The IUPAC name of diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide (CID 3048517) is diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide.
What is the SMILES notation for diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The canonical SMILES for diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide is CC[N+](C)(CC)CCOCC[N+]1(C)CCCCC1.[I-].[I-].
What is the InChIKey of diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The InChIKey is CWVGVPZANOTPDH-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H34N2O.2HI/c1-5-16(3,6-2)12-14-18-15-13-17(4)10-8-7-9-11-17;;/h5-15H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide has a molecular weight of 512.26 g/mol, XLogP of -3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide is sourced from PubChem (CID 3048517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).