tris(1-ethoxyethyl(trimethyl)azanium);tribromide

C21H54Br3N3O3 — CID 22153599

IUPACtris(1-ethoxyethyl(trimethyl)azanium);tribromide
SMILESCCOC(C)[N+](C)(C)C.CCOC(C)[N+](C)(C)C.CCOC(C)[N+](C)(C)C.[Br-].[Br-].[Br-]
InChIInChI=1S/3C7H18NO.3BrH/c3*1-6-9-7(2)8(3,4)5;;;/h3*7H,6H2,1-5H3;3*1H/q3*+1;;;/p-3
InChIKeyJLVKBCRYUYPIBT-UHFFFAOYSA-K
MW636.39 g/mol
LogP-5.76
Rot. Bonds9

About tris(1-ethoxyethyl(trimethyl)azanium);tribromide

tris(1-ethoxyethyl(trimethyl)azanium);tribromide (PubChem CID 22153599) has the molecular formula C21H54Br3N3O3 and a molecular weight of 636.39 g/mol. Its IUPAC name is tris(1-ethoxyethyl(trimethyl)azanium);tribromide.

Molecular Properties

Compound Nametris(1-ethoxyethyl(trimethyl)azanium);tribromide
PubChem CID22153599
Molecular FormulaC21H54Br3N3O3
Molecular Weight636.39 g/mol
Exact Mass633.17
IUPAC Nametris(1-ethoxyethyl(trimethyl)azanium);tribromide
SMILESCCOC(C)[N+](C)(C)C.CCOC(C)[N+](C)(C)C.CCOC(C)[N+](C)(C)C.[Br-].[Br-].[Br-]
InChIInChI=1S/3C7H18NO.3BrH/c3*1-6-9-7(2)8(3,4)5;;;/h3*7H,6H2,1-5H3;3*1H/q3*+1;;;/p-3
InChIKeyJLVKBCRYUYPIBT-UHFFFAOYSA-K
XLogP-5.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.39
LogP ≤ 5-5.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxyethane;sulfane
CID 87563963
trimethyl(1-tetradecoxyethyl)azanium
CID 19964252
1,1-diethoxyethane
CID 7765
1,1-diethoxyethane;stannane
CID 87529398
2-ethoxypropane;zinc
CID 174321747
CID 159597367
CID 159597367
1-ethoxy-1-[1-(1-ethoxyethoxymethoxy)ethoxymethoxy]ethane
CID 161169297
1,1-diethoxyethane;N-methylmethanamine
CID 90073696
cyclopropane;1,1-diethoxyethane
CID 67020569
1,3-diethoxy-2-methylpropane-1,3-diol
CID 162410705
2-ethoxy-1-(2-ethoxypropoxy)propane
CID 21277912
benzene;ethane;2-ethoxypropane
CID 145144041

Frequently Asked Questions

What is the IUPAC name of tris(1-ethoxyethyl(trimethyl)azanium);tribromide?
The IUPAC name of tris(1-ethoxyethyl(trimethyl)azanium);tribromide (CID 22153599) is tris(1-ethoxyethyl(trimethyl)azanium);tribromide.
What is the SMILES notation for tris(1-ethoxyethyl(trimethyl)azanium);tribromide?
The canonical SMILES for tris(1-ethoxyethyl(trimethyl)azanium);tribromide is CCOC(C)[N+](C)(C)C.CCOC(C)[N+](C)(C)C.CCOC(C)[N+](C)(C)C.[Br-].[Br-].[Br-].
What is the InChIKey of tris(1-ethoxyethyl(trimethyl)azanium);tribromide?
The InChIKey is JLVKBCRYUYPIBT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H18NO.3BrH/c3*1-6-9-7(2)8(3,4)5;;;/h3*7H,6H2,1-5H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(1-ethoxyethyl(trimethyl)azanium);tribromide?
tris(1-ethoxyethyl(trimethyl)azanium);tribromide has a molecular weight of 636.39 g/mol, XLogP of -5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-ethoxyethyl(trimethyl)azanium);tribromide is sourced from PubChem (CID 22153599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).