N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C16H31NO4S — CID 22922814

IUPACN,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCN(CC)CC
InChIInChI=1S/C10H16O4S.C6H15N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-4-7(5-2)6-3/h7H,3-6H2,1-2H3,(H,12,13,14);4-6H2,1-3H3
InChIKeyUIMAOHVEKLXJDO-UHFFFAOYSA-N
MW333.49 g/mol
LogP2.62
Rot. Bonds5

About N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 22922814) has the molecular formula C16H31NO4S and a molecular weight of 333.49 g/mol. Its IUPAC name is N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID22922814
Molecular FormulaC16H31NO4S
Molecular Weight333.49 g/mol
Exact Mass333.20
IUPAC NameN,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCN(CC)CC
InChIInChI=1S/C10H16O4S.C6H15N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-4-7(5-2)6-3/h7H,3-6H2,1-2H3,(H,12,13,14);4-6H2,1-3H3
InChIKeyUIMAOHVEKLXJDO-UHFFFAOYSA-N
XLogP2.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid with MolForge

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Related Compounds

D-Camphorsulfonic Acid
CID 65617
Camphorsulfonic acid, (-)-
CID 5771688
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-
CID 18462
1-{[(3,5-Dimethylpiperidin-1-yl)sulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2988848
(1S)-(+)-Camphor-10-sulphonic acid
CID 218580
(R)-camphorsulfonic acid
CID 131278
Bicyclo(2.2.1)heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, compd. with 1-(cyclohexylmethyl)piperidine (1:1)
CID 199800
Pentylamine, 2-propyl-, camphosulfonate
CID 218579
Bicyclo(2.2.1)heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-, compd. with1-(cyclohexylmethyl)piperidine (1:1)
CID 3048629
1-Hexylamine, 2,5-dimethyl-, campho-10-sulfonate (+)-
CID 3057429
(1S)-(+)-camphor-10-sulfonic acid monohydrate
CID 12265361
1-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)-N,N-dimethylmethanesulfonamide
CID 2946887

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 22922814) is N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is UIMAOHVEKLXJDO-UHFFFAOYSA-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;1-4-7(5-2)6-3/h7H,3-6H2,1-2H3,(H,12,13,14);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 333.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 22922814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).