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

C12H28I2N2O — CID 3048209

IUPACtrimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCC1.[I-].[I-]
InChIInChI=1S/C12H28N2O.2HI/c1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXAEQXKDZYYQGHE-UHFFFAOYSA-L
MW470.18 g/mol
LogP-5.04
Rot. Bonds6

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

trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide (PubChem CID 3048209) has the molecular formula C12H28I2N2O and a molecular weight of 470.18 g/mol. Its IUPAC name is trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
PubChem CID3048209
Molecular FormulaC12H28I2N2O
Molecular Weight470.18 g/mol
Exact Mass470.03
IUPAC Nametrimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCC1.[I-].[I-]
InChIInChI=1S/C12H28N2O.2HI/c1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXAEQXKDZYYQGHE-UHFFFAOYSA-L
XLogP-5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.18
LogP ≤ 5-5.04
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 trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide (CID 3048209) is trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide is C[N+](C)(C)CCOCC[N+]1(C)CCCC1.[I-].[I-].
What is the InChIKey of trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The InChIKey is XAEQXKDZYYQGHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H28N2O.2HI/c1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide has a molecular weight of 470.18 g/mol, XLogP of -5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide is sourced from PubChem (CID 3048209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).