benzyl(triethyl)azanium sulfate

C13H22NO4S- — CID 29688

IUPACbenzyl(triethyl)azanium sulfate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C13H22N.H2O4S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-5(2,3)4/h7-11H,4-6,12H2,1-3H3;(H2,1,2,3,4)/q+1;/p-2
InChIKeyMEPLDDAONLVHEF-UHFFFAOYSA-L
MW288.39 g/mol
LogP1.73
Rot. Bonds5

About benzyl(triethyl)azanium sulfate

benzyl(triethyl)azanium sulfate (PubChem CID 29688) has the molecular formula C13H22NO4S- and a molecular weight of 288.39 g/mol. Its IUPAC name is benzyl(triethyl)azanium sulfate.

Molecular Properties

Compound Namebenzyl(triethyl)azanium sulfate
PubChem CID29688
Molecular FormulaC13H22NO4S-
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Namebenzyl(triethyl)azanium sulfate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C13H22N.H2O4S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-5(2,3)4/h7-11H,4-6,12H2,1-3H3;(H2,1,2,3,4)/q+1;/p-2
InChIKeyMEPLDDAONLVHEF-UHFFFAOYSA-L
XLogP1.73
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of benzyl(triethyl)azanium sulfate?
The IUPAC name of benzyl(triethyl)azanium sulfate (CID 29688) is benzyl(triethyl)azanium sulfate.
What is the SMILES notation for benzyl(triethyl)azanium sulfate?
The canonical SMILES for benzyl(triethyl)azanium sulfate is CC[N+](CC)(CC)Cc1ccccc1.O=S(=O)([O-])[O-].
What is the InChIKey of benzyl(triethyl)azanium sulfate?
The InChIKey is MEPLDDAONLVHEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H22N.H2O4S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-5(2,3)4/h7-11H,4-6,12H2,1-3H3;(H2,1,2,3,4)/q+1;/p-2.
What are the key properties of benzyl(triethyl)azanium sulfate?
benzyl(triethyl)azanium sulfate has a molecular weight of 288.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium sulfate is sourced from PubChem (CID 29688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).