butyl-ethyl-bis(1-methoxyethyl)azanium

C12H28NO2+ — CID 22415999

IUPACbutyl-ethyl-bis(1-methoxyethyl)azanium
SMILESCCCC[N+](CC)(C(C)OC)C(C)OC
InChIInChI=1S/C12H28NO2/c1-7-9-10-13(8-2,11(3)14-5)12(4)15-6/h11-12H,7-10H2,1-6H3/q+1
InChIKeyYXVWHAGIULHNJX-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.61
Rot. Bonds8

About butyl-ethyl-bis(1-methoxyethyl)azanium

butyl-ethyl-bis(1-methoxyethyl)azanium (PubChem CID 22415999) has the molecular formula C12H28NO2+ and a molecular weight of 218.36 g/mol. Its IUPAC name is butyl-ethyl-bis(1-methoxyethyl)azanium.

Molecular Properties

Compound Namebutyl-ethyl-bis(1-methoxyethyl)azanium
PubChem CID22415999
Molecular FormulaC12H28NO2+
Molecular Weight218.36 g/mol
Exact Mass218.21
IUPAC Namebutyl-ethyl-bis(1-methoxyethyl)azanium
SMILESCCCC[N+](CC)(C(C)OC)C(C)OC
InChIInChI=1S/C12H28NO2/c1-7-9-10-13(8-2,11(3)14-5)12(4)15-6/h11-12H,7-10H2,1-6H3/q+1
InChIKeyYXVWHAGIULHNJX-UHFFFAOYSA-N
XLogP2.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of butyl-ethyl-bis(1-methoxyethyl)azanium?
The IUPAC name of butyl-ethyl-bis(1-methoxyethyl)azanium (CID 22415999) is butyl-ethyl-bis(1-methoxyethyl)azanium.
What is the SMILES notation for butyl-ethyl-bis(1-methoxyethyl)azanium?
The canonical SMILES for butyl-ethyl-bis(1-methoxyethyl)azanium is CCCC[N+](CC)(C(C)OC)C(C)OC.
What is the InChIKey of butyl-ethyl-bis(1-methoxyethyl)azanium?
The InChIKey is YXVWHAGIULHNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO2/c1-7-9-10-13(8-2,11(3)14-5)12(4)15-6/h11-12H,7-10H2,1-6H3/q+1.
What are the key properties of butyl-ethyl-bis(1-methoxyethyl)azanium?
butyl-ethyl-bis(1-methoxyethyl)azanium has a molecular weight of 218.36 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-ethyl-bis(1-methoxyethyl)azanium is sourced from PubChem (CID 22415999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).