azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C11H23NO5S — CID 160904354

IUPACazanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C10H16O.CH4O4S.H3N/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-5-6(2,3)4;/h7H,4-6H2,1-3H3;1H3,(H,2,3,4);1H3
InChIKeySPXUOKWFASBYJP-UHFFFAOYSA-N
MW281.37 g/mol
LogP1.87
Rot. Bonds1

About azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 160904354) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Nameazanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID160904354
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Nameazanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C10H16O.CH4O4S.H3N/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-5-6(2,3)4;/h7H,4-6H2,1-3H3;1H3,(H,2,3,4);1H3
InChIKeySPXUOKWFASBYJP-UHFFFAOYSA-N
XLogP1.87
TPSA120.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
dibismuth;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;tricarbonate
CID 158108968
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162112079
(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
CID 59415686
terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
CID 158933619
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160554902

Frequently Asked Questions

What is the IUPAC name of azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 160904354) is azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.COS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is SPXUOKWFASBYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.CH4O4S.H3N/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-5-6(2,3)4;/h7H,4-6H2,1-3H3;1H3,(H,2,3,4);1H3.
What are the key properties of azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 281.37 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 160904354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).