di(butan-2-yl)azanium sulfate

C8H20NO4S- — CID 139596011

IUPACdi(butan-2-yl)azanium sulfate
SMILESCCC(C)[NH2+]C(C)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/C8H19N.H2O4S/c1-5-7(3)9-8(4)6-2;1-5(2,3)4/h7-9H,5-6H2,1-4H3;(H2,1,2,3,4)/p-1
InChIKeyMAAGHPOMZBPTDF-UHFFFAOYSA-M
MW226.32 g/mol
LogP-0.19
Rot. Bonds4

About di(butan-2-yl)azanium sulfate

di(butan-2-yl)azanium sulfate (PubChem CID 139596011) has the molecular formula C8H20NO4S- and a molecular weight of 226.32 g/mol. Its IUPAC name is di(butan-2-yl)azanium sulfate.

Molecular Properties

Compound Namedi(butan-2-yl)azanium sulfate
PubChem CID139596011
Molecular FormulaC8H20NO4S-
Molecular Weight226.32 g/mol
Exact Mass226.11
IUPAC Namedi(butan-2-yl)azanium sulfate
SMILESCCC(C)[NH2+]C(C)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/C8H19N.H2O4S/c1-5-7(3)9-8(4)6-2;1-5(2,3)4/h7-9H,5-6H2,1-4H3;(H2,1,2,3,4)/p-1
InChIKeyMAAGHPOMZBPTDF-UHFFFAOYSA-M
XLogP-0.19
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diathylammoniumsulfat
CID 23213341
2-Propanamine, N-(1-methylethyl)-, sulfate (2:1)
CID 173925
Diisopropylammonium sulphate
CID 21125179
Sodium tributylammonium sulfate
CID 139258248
Tripropylammonium hydrogen sulfate
CID 166451169
N-butylbutan-1-amine;sulfuric acid
CID 12998340
Dibutylammonium hydrogen sulphate
CID 16206025
Dibutylazanium;hydron;sulfate
CID 57494691
Chromium diisopropylammonium sulphate
CID 129692901
Di-n-butyl ammonium chlorosulfonate
CID 129832691
N, N-diisopropylpropan-1-ammonium perchlorate
CID 139200243
Di-n-propylammonium hydrogen sulfate
CID 146001277

Frequently Asked Questions

What is the IUPAC name of di(butan-2-yl)azanium sulfate?
The IUPAC name of di(butan-2-yl)azanium sulfate (CID 139596011) is di(butan-2-yl)azanium sulfate.
What is the SMILES notation for di(butan-2-yl)azanium sulfate?
The canonical SMILES for di(butan-2-yl)azanium sulfate is CCC(C)[NH2+]C(C)CC.O=S(=O)([O-])[O-].
What is the InChIKey of di(butan-2-yl)azanium sulfate?
The InChIKey is MAAGHPOMZBPTDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19N.H2O4S/c1-5-7(3)9-8(4)6-2;1-5(2,3)4/h7-9H,5-6H2,1-4H3;(H2,1,2,3,4)/p-1.
What are the key properties of di(butan-2-yl)azanium sulfate?
di(butan-2-yl)azanium sulfate has a molecular weight of 226.32 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yl)azanium sulfate is sourced from PubChem (CID 139596011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).