(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium

C14H27NO4S — CID 87130560

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[N+](C)(C)C
InChIInChI=1S/C10H16O4S.C4H12N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-5(2,3)4/h7H,3-6H2,1-2H3,(H,12,13,14);1-4H3/q;+1/p-1
InChIKeyWBPPDFCDNDQXHG-UHFFFAOYSA-M
MW305.44 g/mol
LogP1.25
Rot. Bonds2

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium (PubChem CID 87130560) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
PubChem CID87130560
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[N+](C)(C)C
InChIInChI=1S/C10H16O4S.C4H12N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-5(2,3)4/h7H,3-6H2,1-2H3,(H,12,13,14);1-4H3/q;+1/p-1
InChIKeyWBPPDFCDNDQXHG-UHFFFAOYSA-M
XLogP1.25
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.25
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'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium (CID 87130560) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[N+](C)(C)C.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium?
The InChIKey is WBPPDFCDNDQXHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O4S.C4H12N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-5(2,3)4/h7H,3-6H2,1-2H3,(H,12,13,14);1-4H3/q;+1/p-1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium has a molecular weight of 305.44 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium is sourced from PubChem (CID 87130560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).