3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide

C16H38I2N2O — CID 46893

IUPAC3-[3-[diethyl(methyl)azaniumyl]propoxy]propyl-diethyl-methylazanium diiodide
SMILESCC[N+](C)(CC)CCCOCCC[N+](C)(CC)CC.[I-].[I-]
InChIInChI=1S/C16H38N2O.2HI/c1-7-17(5,8-2)13-11-15-19-16-12-14-18(6,9-3)10-4;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHAHHOMVBRQUNQK-UHFFFAOYSA-L
MW528.29 g/mol
LogP—
Rot. Bonds12

About 3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide

3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide (PubChem CID 46893) has the molecular formula C16H38I2N2O and a molecular weight of 528.29 g/mol. Its IUPAC name is 3-[3-[diethyl(methyl)azaniumyl]propoxy]propyl-diethyl-methylazanium diiodide.

Molecular Properties

Compound Name3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide
PubChem CID46893
Molecular FormulaC16H38I2N2O
Molecular Weight528.29 g/mol
Exact Mass528.11
IUPAC Name3-[3-[diethyl(methyl)azaniumyl]propoxy]propyl-diethyl-methylazanium diiodide
SMILESCC[N+](C)(CC)CCCOCCC[N+](C)(CC)CC.[I-].[I-]
InChIInChI=1S/C16H38N2O.2HI/c1-7-17(5,8-2)13-11-15-19-16-12-14-18(6,9-3)10-4;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHAHHOMVBRQUNQK-UHFFFAOYSA-L
XLogP—
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity189

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.29
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'}

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Related Compounds

Ammonium, oxybis(trimethylene)bis(trimethyl-, diiodide
CID 46899
Ammonium, N,N-diethyl-N,N',N',N'-tetramethyl-N',N-oxyethylenetrimethylenedi-, diiodide
CID 45775
Ammonium, N,N-dimethyl-N,N',N',N'-tetraethyl-N,N'-oxybis(trimethylene)di-, dibromide
CID 45802
Ammonium, N,N-diethyl-N,N',N',N'-tetramethyl-N,N'-oxybis(trimethylene)di-, diiodide
CID 45817
Ammonium, N-ethyl-N-propyl-N,N',N',N'-tetramethyl-N,N'-oxydiethylenedi-, diiodide
CID 46042
Ammonium, oxybis(trimethylene)bis(ethyldimethyl-, dibromide
CID 46895
3,3'-Oxybis(N,N,N-triethylpropan-1-aminium) dibromide
CID 46897
1-Propanamine, 3,3'-oxybis[N,N-dimethyl-
CID 12295923
Triethyl-[3-[3-(triethylazaniumyl)propoxy]propyl]azanium
CID 46898
Trimethyl-[3-[3-(trimethylazaniumyl)propoxy]propyl]azanium
CID 46900
Triethyl-[3-[3-[ethyl(dimethyl)azaniumyl]propoxy]propyl]azanium
CID 45803
Diethyl-methyl-[3-[3-(trimethylazaniumyl)propoxy]propyl]azanium
CID 45818

Frequently Asked Questions

What is the IUPAC name of 3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide?
The IUPAC name of 3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide (CID 46893) is 3-[3-[diethyl(methyl)azaniumyl]propoxy]propyl-diethyl-methylazanium diiodide.
What is the SMILES notation for 3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide?
The canonical SMILES for 3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide is CC[N+](C)(CC)CCCOCCC[N+](C)(CC)CC.[I-].[I-].
What is the InChIKey of 3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide?
The InChIKey is HAHHOMVBRQUNQK-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H38N2O.2HI/c1-7-17(5,8-2)13-11-15-19-16-12-14-18(6,9-3)10-4;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide?
3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide has a molecular weight of 528.29 g/mol, XLogP of not available, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'-Oxybis(N,N-diethyl-N-methylpropan-1-aminium) diiodide is sourced from PubChem (CID 46893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).