2-butoxyethyl-butyl-dimethylazanium

C12H28NO+ — CID 86249080

IUPAC2-butoxyethyl-butyl-dimethylazanium
SMILESCCCCOCC[N+](C)(C)CCCC
InChIInChI=1S/C12H28NO/c1-5-7-9-13(3,4)10-12-14-11-8-6-2/h5-12H2,1-4H3/q+1
InChIKeyUONUVFQRRUZTEO-UHFFFAOYSA-N
MW202.36 g/mol
LogP2.68
Rot. Bonds9

About 2-butoxyethyl-butyl-dimethylazanium

2-butoxyethyl-butyl-dimethylazanium (PubChem CID 86249080) has the molecular formula C12H28NO+ and a molecular weight of 202.36 g/mol. Its IUPAC name is 2-butoxyethyl-butyl-dimethylazanium.

Molecular Properties

Compound Name2-butoxyethyl-butyl-dimethylazanium
PubChem CID86249080
Molecular FormulaC12H28NO+
Molecular Weight202.36 g/mol
Exact Mass202.22
IUPAC Name2-butoxyethyl-butyl-dimethylazanium
SMILESCCCCOCC[N+](C)(C)CCCC
InChIInChI=1S/C12H28NO/c1-5-7-9-13(3,4)10-12-14-11-8-6-2/h5-12H2,1-4H3/q+1
InChIKeyUONUVFQRRUZTEO-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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US10214537, Example 170
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Ammonium, N-butyl-N-ethyl-N,N',N',N'-tetramethyl-N,N'-oxydiethylenedi-, diiodide
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1-Butanaminium, 2-butoxy-N,N,N-trimethyl-, chloride
CID 115401
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2-Butoxy-N,N,N-trimethylpropan-1-aminium chloride
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CID 283323
Ethane, 1-diethylamino-2-ethylmethylaminoethoxy-
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CID 144942941

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl-butyl-dimethylazanium?
The IUPAC name of 2-butoxyethyl-butyl-dimethylazanium (CID 86249080) is 2-butoxyethyl-butyl-dimethylazanium.
What is the SMILES notation for 2-butoxyethyl-butyl-dimethylazanium?
The canonical SMILES for 2-butoxyethyl-butyl-dimethylazanium is CCCCOCC[N+](C)(C)CCCC.
What is the InChIKey of 2-butoxyethyl-butyl-dimethylazanium?
The InChIKey is UONUVFQRRUZTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO/c1-5-7-9-13(3,4)10-12-14-11-8-6-2/h5-12H2,1-4H3/q+1.
What are the key properties of 2-butoxyethyl-butyl-dimethylazanium?
2-butoxyethyl-butyl-dimethylazanium has a molecular weight of 202.36 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl-butyl-dimethylazanium is sourced from PubChem (CID 86249080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).