tetrabutylazanium sulfate

C16H36NO4S- — CID 11405013

IUPACtetrabutylazanium sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2
InChIKeySHFJWMWCIHQNCP-UHFFFAOYSA-L
MW338.53 g/mol
LogP3.67
Rot. Bonds12

About tetrabutylazanium sulfate

tetrabutylazanium sulfate (PubChem CID 11405013) has the molecular formula C16H36NO4S- and a molecular weight of 338.53 g/mol. Its IUPAC name is tetrabutylazanium sulfate.

Molecular Properties

Compound Nametetrabutylazanium sulfate
PubChem CID11405013
Molecular FormulaC16H36NO4S-
Molecular Weight338.53 g/mol
Exact Mass338.24
IUPAC Nametetrabutylazanium sulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2
InChIKeySHFJWMWCIHQNCP-UHFFFAOYSA-L
XLogP3.67
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 53.67
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

Tetrabutylammonium Perchlorate
CID 74723
Tetrabutylammonium hydrogen sulfate
CID 94433
Tetrabutylammonium Periodate
CID 2724292
1-Hexanaminium, N,N,N-trihexyl-, sulfate (1:1)
CID 11015848
Tetrabutylammonium Perrhenate
CID 11123851
1-Butanaminium, N,N,N-tributyl-, methanesulfonate (1:1)
CID 3017603
Bis(tetrabutylammonium) Peroxydisulfate
CID 11017850
Tributylmethylammonium methyl sulfate
CID 11045164
Bis(tetrabutylammonium) sulphate
CID 11433187
Tetrabutylammonium fluorosulfate
CID 13414498
1-Butanaminium, N,N-dibutyl-N-ethyl-, ethyl sulfate (1:1)
CID 106489
Tetrabutylammonium sulfamate
CID 16218635

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium sulfate?
The IUPAC name of tetrabutylazanium sulfate (CID 11405013) is tetrabutylazanium sulfate.
What is the SMILES notation for tetrabutylazanium sulfate?
The canonical SMILES for tetrabutylazanium sulfate is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-].
What is the InChIKey of tetrabutylazanium sulfate?
The InChIKey is SHFJWMWCIHQNCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2.
What are the key properties of tetrabutylazanium sulfate?
tetrabutylazanium sulfate has a molecular weight of 338.53 g/mol, XLogP of 3.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium sulfate is sourced from PubChem (CID 11405013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).