bis(triethyl(propyl)azanium);sulfate

C18H44N2O4S — CID 175166373

IUPACbis(triethyl(propyl)azanium);sulfate
SMILESCCC[N+](CC)(CC)CC.CCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H22N.H2O4S/c2*1-5-9-10(6-2,7-3)8-4;1-5(2,3)4/h2*5-9H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyXPCGWPQGICGZHK-UHFFFAOYSA-L
MW384.63 g/mol
LogP3.21
Rot. Bonds10

About bis(triethyl(propyl)azanium);sulfate

bis(triethyl(propyl)azanium);sulfate (PubChem CID 175166373) has the molecular formula C18H44N2O4S and a molecular weight of 384.63 g/mol. Its IUPAC name is bis(triethyl(propyl)azanium);sulfate.

Molecular Properties

Compound Namebis(triethyl(propyl)azanium);sulfate
PubChem CID175166373
Molecular FormulaC18H44N2O4S
Molecular Weight384.63 g/mol
Exact Mass384.30
IUPAC Namebis(triethyl(propyl)azanium);sulfate
SMILESCCC[N+](CC)(CC)CC.CCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C9H22N.H2O4S/c2*1-5-9-10(6-2,7-3)8-4;1-5(2,3)4/h2*5-9H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyXPCGWPQGICGZHK-UHFFFAOYSA-L
XLogP3.21
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
sodium;tetraethylazanium;sulfate
CID 139985326
triethyl(propyl)azanium perchlorate
CID 71332093
hydron;2-(triethylazaniumyl)ethanesulfonate
CID 101285365
dioxido(dioxo)molybdenum;bis(tetrapropylazanium)
CID 21245546
4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117
sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate
CID 171376195
2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate
CID 161284822
CID 90333752
CID 90333752
dioxido(oxo)silane;bis(tetrapropylazanium)
CID 87503534

Frequently Asked Questions

What is the IUPAC name of bis(triethyl(propyl)azanium);sulfate?
The IUPAC name of bis(triethyl(propyl)azanium);sulfate (CID 175166373) is bis(triethyl(propyl)azanium);sulfate.
What is the SMILES notation for bis(triethyl(propyl)azanium);sulfate?
The canonical SMILES for bis(triethyl(propyl)azanium);sulfate is CCC[N+](CC)(CC)CC.CCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(triethyl(propyl)azanium);sulfate?
The InChIKey is XPCGWPQGICGZHK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H22N.H2O4S/c2*1-5-9-10(6-2,7-3)8-4;1-5(2,3)4/h2*5-9H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(triethyl(propyl)azanium);sulfate?
bis(triethyl(propyl)azanium);sulfate has a molecular weight of 384.63 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethyl(propyl)azanium);sulfate is sourced from PubChem (CID 175166373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).