bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide

C24H56I2N4O2+2 — CID 21152309

IUPACbis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCC1.C[N+](C)(C)CCOCC[N+]1(C)CCCC1.[I-].[I-]
InChIInChI=1S/2C12H28N2O.2HI/c2*1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14;;/h2*5-12H2,1-4H3;2*1H/q2*+2;;/p-2
InChIKeyBYDQBHHZFQHQDV-UHFFFAOYSA-L
MW686.55 g/mol
LogP-4.09
Rot. Bonds12

About bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide

bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide (PubChem CID 21152309) has the molecular formula C24H56I2N4O2+2 and a molecular weight of 686.55 g/mol. Its IUPAC name is bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide.

Molecular Properties

Compound Namebis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide
PubChem CID21152309
Molecular FormulaC24H56I2N4O2+2
Molecular Weight686.55 g/mol
Exact Mass686.25
IUPAC Namebis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCC1.C[N+](C)(C)CCOCC[N+]1(C)CCCC1.[I-].[I-]
InChIInChI=1S/2C12H28N2O.2HI/c2*1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14;;/h2*5-12H2,1-4H3;2*1H/q2*+2;;/p-2
InChIKeyBYDQBHHZFQHQDV-UHFFFAOYSA-L
XLogP-4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.55
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]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

Related Compounds

bis(trimethyl-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]ethyl]azanium) diiodide
CID 21119534
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564
1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium
CID 66652664
1-methyl-1-(2-propoxyethyl)piperidin-1-ium
CID 69235309
1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide
CID 138687378
1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
CID 19965857
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium dihydroxide
CID 155068816
trimethyl-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]azanium;hydrate
CID 155068817
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethyl]azanium;hydrochloride
CID 174841287
1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide
CID 3025137
trimethyl-[3-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-3-oxopropyl]azanium
CID 3029482
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol iodide
CID 10539047

Frequently Asked Questions

What is the IUPAC name of bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide?
The IUPAC name of bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide (CID 21152309) is bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide.
What is the SMILES notation for bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide?
The canonical SMILES for bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide is C[N+](C)(C)CCOCC[N+]1(C)CCCC1.C[N+](C)(C)CCOCC[N+]1(C)CCCC1.[I-].[I-].
What is the InChIKey of bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide?
The InChIKey is BYDQBHHZFQHQDV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H28N2O.2HI/c2*1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14;;/h2*5-12H2,1-4H3;2*1H/q2*+2;;/p-2.
What are the key properties of bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide?
bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide has a molecular weight of 686.55 g/mol, XLogP of -4.09, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide is sourced from PubChem (CID 21152309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).