azanium;benzyl(triethyl)azanium;hydrogen sulfate

C13H28N2O8S2 — CID 172746378

IUPACazanium;benzyl(triethyl)azanium;hydrogen sulfate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=S(=O)([O-])O.O=S(=O)([O-])O.[NH4+]
InChIInChI=1S/C13H22N.H3N.2H2O4S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;2*1-5(2,3)4/h7-11H,4-6,12H2,1-3H3;1H3;2*(H2,1,2,3,4)/q+1;;;/p-1
InChIKeyJTWZUZRLDDGEEZ-UHFFFAOYSA-M
MW404.51 g/mol
LogP1.45
Rot. Bonds5

About azanium;benzyl(triethyl)azanium;hydrogen sulfate

azanium;benzyl(triethyl)azanium;hydrogen sulfate (PubChem CID 172746378) has the molecular formula C13H28N2O8S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is azanium;benzyl(triethyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Nameazanium;benzyl(triethyl)azanium;hydrogen sulfate
PubChem CID172746378
Molecular FormulaC13H28N2O8S2
Molecular Weight404.51 g/mol
Exact Mass404.13
IUPAC Nameazanium;benzyl(triethyl)azanium;hydrogen sulfate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=S(=O)([O-])O.O=S(=O)([O-])O.[NH4+]
InChIInChI=1S/C13H22N.H3N.2H2O4S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;2*1-5(2,3)4/h7-11H,4-6,12H2,1-3H3;1H3;2*(H2,1,2,3,4)/q+1;;;/p-1
InChIKeyJTWZUZRLDDGEEZ-UHFFFAOYSA-M
XLogP1.45
TPSA191.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

benzyl(tripropyl)azanium;hydrogen sulfate
CID 19980668
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate
CID 19803329
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate
CID 174608123
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 87531454
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337

Frequently Asked Questions

What is the IUPAC name of azanium;benzyl(triethyl)azanium;hydrogen sulfate?
The IUPAC name of azanium;benzyl(triethyl)azanium;hydrogen sulfate (CID 172746378) is azanium;benzyl(triethyl)azanium;hydrogen sulfate.
What is the SMILES notation for azanium;benzyl(triethyl)azanium;hydrogen sulfate?
The canonical SMILES for azanium;benzyl(triethyl)azanium;hydrogen sulfate is CC[N+](CC)(CC)Cc1ccccc1.O=S(=O)([O-])O.O=S(=O)([O-])O.[NH4+].
What is the InChIKey of azanium;benzyl(triethyl)azanium;hydrogen sulfate?
The InChIKey is JTWZUZRLDDGEEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.H3N.2H2O4S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;2*1-5(2,3)4/h7-11H,4-6,12H2,1-3H3;1H3;2*(H2,1,2,3,4)/q+1;;;/p-1.
What are the key properties of azanium;benzyl(triethyl)azanium;hydrogen sulfate?
azanium;benzyl(triethyl)azanium;hydrogen sulfate has a molecular weight of 404.51 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;benzyl(triethyl)azanium;hydrogen sulfate is sourced from PubChem (CID 172746378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).