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

C23H40I2N2O3 — CID 24418

IUPACdiethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide
SMILESCC[N+](C)(CC)CCOCCOC(=O)C(c1ccccc1)[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C23H40N2O3.2HI/c1-5-24(3,6-2)17-18-27-19-20-28-23(26)22(21-13-9-7-10-14-21)25(4)15-11-8-12-16-25;;/h7,9-10,13-14,22H,5-6,8,11-12,15-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyRFWPUUOBQMRONB-UHFFFAOYSA-L
MW646.39 g/mol
LogP-2.59
Rot. Bonds11

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

diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide (PubChem CID 24418) has the molecular formula C23H40I2N2O3 and a molecular weight of 646.39 g/mol. Its IUPAC name is diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide.

Molecular Properties

Compound Namediethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide
PubChem CID24418
Molecular FormulaC23H40I2N2O3
Molecular Weight646.39 g/mol
Exact Mass646.11
IUPAC Namediethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide
SMILESCC[N+](C)(CC)CCOCCOC(=O)C(c1ccccc1)[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C23H40N2O3.2HI/c1-5-24(3,6-2)17-18-27-19-20-28-23(26)22(21-13-9-7-10-14-21)25(4)15-11-8-12-16-25;;/h7,9-10,13-14,22H,5-6,8,11-12,15-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyRFWPUUOBQMRONB-UHFFFAOYSA-L
XLogP-2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.39
LogP ≤ 5-2.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium 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 diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide?
The IUPAC name of diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide (CID 24418) is diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide.
What is the SMILES notation for diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide?
The canonical SMILES for diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide is CC[N+](C)(CC)CCOCCOC(=O)C(c1ccccc1)[N+]1(C)CCCCC1.[I-].[I-].
What is the InChIKey of diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide?
The InChIKey is RFWPUUOBQMRONB-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H40N2O3.2HI/c1-5-24(3,6-2)17-18-27-19-20-28-23(26)22(21-13-9-7-10-14-21)25(4)15-11-8-12-16-25;;/h7,9-10,13-14,22H,5-6,8,11-12,15-20H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide?
diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide has a molecular weight of 646.39 g/mol, XLogP of -2.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium diiodide is sourced from PubChem (CID 24418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).