[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium

C16H31NO4S — CID 139201811

IUPAC[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.CCC[NH2+]CCC
InChIInChI=1S/C10H16O4S.C6H15N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-5-7-6-4-2/h7H,3-6H2,1-2H3,(H,12,13,14);7H,3-6H2,1-2H3/t7-,10-;/m1./s1
InChIKeyQTGINNGSFMKJGP-YZUKSGEXSA-N
MW333.49 g/mol
LogP1.30
Rot. Bonds6

About [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium

[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium (PubChem CID 139201811) has the molecular formula C16H31NO4S and a molecular weight of 333.49 g/mol. Its IUPAC name is [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium.

Molecular Properties

Compound Name[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
PubChem CID139201811
Molecular FormulaC16H31NO4S
Molecular Weight333.49 g/mol
Exact Mass333.20
IUPAC Name[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.CCC[NH2+]CCC
InChIInChI=1S/C10H16O4S.C6H15N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-5-7-6-4-2/h7H,3-6H2,1-2H3,(H,12,13,14);7H,3-6H2,1-2H3/t7-,10-;/m1./s1
InChIKeyQTGINNGSFMKJGP-YZUKSGEXSA-N
XLogP1.30
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium with MolForge

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Launch Full Analysis

Related Compounds

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
CID 139195210
bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22599126
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23114451
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
CID 18548092
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium
CID 161131614
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-dipropylmethanesulfonamide
CID 4628525
2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 87221643
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 23114472
(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18548050
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium
CID 159051016

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium?
The IUPAC name of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium (CID 139201811) is [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium.
What is the SMILES notation for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium?
The canonical SMILES for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.CCC[NH2+]CCC.
What is the InChIKey of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium?
The InChIKey is QTGINNGSFMKJGP-YZUKSGEXSA-N. The full InChI is InChI=1S/C10H16O4S.C6H15N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-3-5-7-6-4-2/h7H,3-6H2,1-2H3,(H,12,13,14);7H,3-6H2,1-2H3/t7-,10-;/m1./s1.
What are the key properties of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium?
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium has a molecular weight of 333.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium is sourced from PubChem (CID 139201811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).