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

C13H30I2N2O — CID 3048560

IUPACtrimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C13H30N2O.2HI/c1-14(2,3)10-12-16-13-11-15(4)8-6-5-7-9-15;;/h5-13H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPFCLVVSDMXAKMC-UHFFFAOYSA-L
MW484.20 g/mol
LogP-4.65
Rot. Bonds6

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

trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide (PubChem CID 3048560) has the molecular formula C13H30I2N2O and a molecular weight of 484.20 g/mol. Its IUPAC name is trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
PubChem CID3048560
Molecular FormulaC13H30I2N2O
Molecular Weight484.20 g/mol
Exact Mass484.04
IUPAC Nametrimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C13H30N2O.2HI/c1-14(2,3)10-12-16-13-11-15(4)8-6-5-7-9-15;;/h5-13H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPFCLVVSDMXAKMC-UHFFFAOYSA-L
XLogP-4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.20
LogP ≤ 5-4.65
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-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide (CID 3048560) is trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide is C[N+](C)(C)CCOCC[N+]1(C)CCCCC1.[I-].[I-].
What is the InChIKey of trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
The InChIKey is PFCLVVSDMXAKMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H30N2O.2HI/c1-14(2,3)10-12-16-13-11-15(4)8-6-5-7-9-15;;/h5-13H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide?
trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide has a molecular weight of 484.20 g/mol, XLogP of -4.65, 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-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium diiodide is sourced from PubChem (CID 3048560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).