diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide

C15H32I2N2O2 — CID 3053857

IUPACdiethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide
SMILESCC[N+](C)(CC)CCOC(=O)C[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C15H32N2O2.2HI/c1-5-16(3,6-2)12-13-19-15(18)14-17(4)10-8-7-9-11-17;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNKSJNHTZEFPMIU-UHFFFAOYSA-L
MW526.24 g/mol
LogP-4.35
Rot. Bonds7

About diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide

diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide (PubChem CID 3053857) has the molecular formula C15H32I2N2O2 and a molecular weight of 526.24 g/mol. Its IUPAC name is diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide.

Molecular Properties

Compound Namediethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide
PubChem CID3053857
Molecular FormulaC15H32I2N2O2
Molecular Weight526.24 g/mol
Exact Mass526.06
IUPAC Namediethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide
SMILESCC[N+](C)(CC)CCOC(=O)C[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C15H32N2O2.2HI/c1-5-16(3,6-2)12-13-19-15(18)14-17(4)10-8-7-9-11-17;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNKSJNHTZEFPMIU-UHFFFAOYSA-L
XLogP-4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.24
LogP ≤ 5-4.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide?
The IUPAC name of diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide (CID 3053857) is diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide.
What is the SMILES notation for diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide?
The canonical SMILES for diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide is CC[N+](C)(CC)CCOC(=O)C[N+]1(C)CCCCC1.[I-].[I-].
What is the InChIKey of diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide?
The InChIKey is NKSJNHTZEFPMIU-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H32N2O2.2HI/c1-5-16(3,6-2)12-13-19-15(18)14-17(4)10-8-7-9-11-17;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide?
diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide has a molecular weight of 526.24 g/mol, XLogP of -4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]oxyethyl]azanium diiodide is sourced from PubChem (CID 3053857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).