2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide

C13H30I2N2O — CID 3030685

IUPAC2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide
SMILESC[N+](C)(C)CCOCC1CCCC[N+]1(C)C.[I-].[I-]
InChIInChI=1S/C13H30N2O.2HI/c1-14(2,3)10-11-16-12-13-8-6-7-9-15(13,4)5;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyWNWNNAMPUXDXEO-UHFFFAOYSA-L
MW484.20 g/mol
LogP-4.65
Rot. Bonds5

About 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide

2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide (PubChem CID 3030685) has the molecular formula C13H30I2N2O and a molecular weight of 484.20 g/mol. Its IUPAC name is 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide.

Molecular Properties

Compound Name2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide
PubChem CID3030685
Molecular FormulaC13H30I2N2O
Molecular Weight484.20 g/mol
Exact Mass484.04
IUPAC Name2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide
SMILESC[N+](C)(C)CCOCC1CCCC[N+]1(C)C.[I-].[I-]
InChIInChI=1S/C13H30N2O.2HI/c1-14(2,3)10-11-16-12-13-8-6-7-9-15(13,4)5;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyWNWNNAMPUXDXEO-UHFFFAOYSA-L
XLogP-4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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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Related Compounds

Piperidine, 2-((2-(dimethylamino)ethoxy)methyl)-1-methyl-
CID 3064888
Piperidine, 2-((2-(diethylamino)ethoxy)methyl)-1-methyl-
CID 3087276
Piperidinium, 1-(2-(2-(diethylmethylammonio)ethoxy)ethyl)-1-methyl-, diiodide
CID 3048517
Piperidinium, 1-methyl-1-(2-(2-(trimethylammonio)ethoxy)ethyl)-, diiodide
CID 3048560
Piperidinium, 1-methyl-1-(tetrahydro-2H-pyran-3-yl)-, iodide
CID 3049313
Piperidine, 1-methyl-2-((2-(1-pyrrolidinyl)ethoxy)methyl)-
CID 3063349
Piperidine, 2-((3-(dimethylamino)propoxy)methyl)-1-methyl-
CID 3064706
N-(2-hexyl)morpholine
CID 57033228
1-Ethyl-4-fluoro-2-(propan-2-yloxymethyl)piperidine
CID 156512314
2-(Ethoxymethyl)-4-fluoro-1-methylpiperidine
CID 170767196
2-(Ethoxymethyl)-5,5-difluoro-1-methylpiperidine
CID 176568389
4-Heptan-2-ylmorpholine
CID 11745328

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide?
The IUPAC name of 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide (CID 3030685) is 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide.
What is the SMILES notation for 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide?
The canonical SMILES for 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide is C[N+](C)(C)CCOCC1CCCC[N+]1(C)C.[I-].[I-].
What is the InChIKey of 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide?
The InChIKey is WNWNNAMPUXDXEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H30N2O.2HI/c1-14(2,3)10-11-16-12-13-8-6-7-9-15(13,4)5;;/h13H,6-12H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide?
2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide has a molecular weight of 484.20 g/mol, XLogP of -4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]ethyl-trimethylazanium diiodide is sourced from PubChem (CID 3030685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).