azanium (1,2,2-trimethylcyclohexyl) sulfate

C9H21NO4S — CID 172559433

IUPACazanium (1,2,2-trimethylcyclohexyl) sulfate
SMILESCC1(C)CCCCC1(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C9H18O4S.H3N/c1-8(2)6-4-5-7-9(8,3)13-14(10,11)12;/h4-7H2,1-3H3,(H,10,11,12);1H3
InChIKeyOHSJTZGRUWGBIB-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.20
Rot. Bonds2

About azanium (1,2,2-trimethylcyclohexyl) sulfate

azanium (1,2,2-trimethylcyclohexyl) sulfate (PubChem CID 172559433) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is azanium (1,2,2-trimethylcyclohexyl) sulfate.

Molecular Properties

Compound Nameazanium (1,2,2-trimethylcyclohexyl) sulfate
PubChem CID172559433
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Nameazanium (1,2,2-trimethylcyclohexyl) sulfate
SMILESCC1(C)CCCCC1(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C9H18O4S.H3N/c1-8(2)6-4-5-7-9(8,3)13-14(10,11)12;/h4-7H2,1-3H3,(H,10,11,12);1H3
InChIKeyOHSJTZGRUWGBIB-UHFFFAOYSA-N
XLogP2.20
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.20
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

sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate
CID 103574224
(1,2,2-trimethylcyclohexyl) dihydrogen phosphate
CID 139774978
(1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate
CID 141174790
(1,2,2-trimethylcyclooctyl) prop-2-enoate
CID 164546648
ethane;methane;1,1,2,2-tetramethylcyclohexane
CID 144894499
azanium cyclohexyl sulfate
CID 141164557
methyl-(1,2,2-trimethylcyclohexyl)sulfamic acid
CID 22996865
1,2-dimethylcyclohexane-1-sulfonamide
CID 146279121
azanium [(3R,8S,9R,10S,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 10317944
1-tert-butyl-1-methylcyclopentane
CID 21351462
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) sulfate
CID 20626758
1-fluorosulfonyloxy-1-methylcyclopropane
CID 167159629

Frequently Asked Questions

What is the IUPAC name of azanium (1,2,2-trimethylcyclohexyl) sulfate?
The IUPAC name of azanium (1,2,2-trimethylcyclohexyl) sulfate (CID 172559433) is azanium (1,2,2-trimethylcyclohexyl) sulfate.
What is the SMILES notation for azanium (1,2,2-trimethylcyclohexyl) sulfate?
The canonical SMILES for azanium (1,2,2-trimethylcyclohexyl) sulfate is CC1(C)CCCCC1(C)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium (1,2,2-trimethylcyclohexyl) sulfate?
The InChIKey is OHSJTZGRUWGBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S.H3N/c1-8(2)6-4-5-7-9(8,3)13-14(10,11)12;/h4-7H2,1-3H3,(H,10,11,12);1H3.
What are the key properties of azanium (1,2,2-trimethylcyclohexyl) sulfate?
azanium (1,2,2-trimethylcyclohexyl) sulfate has a molecular weight of 239.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (1,2,2-trimethylcyclohexyl) sulfate is sourced from PubChem (CID 172559433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).