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

C22H29NO4S — CID 75037489

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCc1ccc2ccccc2n1
InChIInChI=1S/C12H13N.C10H16O4S/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-4,6-9H,2,5H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyJBKKXLLXIWMHGV-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.46
Rot. Bonds4

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

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline (PubChem CID 75037489) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline
PubChem CID75037489
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCc1ccc2ccccc2n1
InChIInChI=1S/C12H13N.C10H16O4S/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-4,6-9H,2,5H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyJBKKXLLXIWMHGV-UHFFFAOYSA-N
XLogP4.46
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)methanesulfonic acid;2-propylquinoline?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline (CID 75037489) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCc1ccc2ccccc2n1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline?
The InChIKey is JBKKXLLXIWMHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C10H16O4S/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-4,6-9H,2,5H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-propylquinoline has a molecular weight of 403.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 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)methanesulfonic acid;2-propylquinoline is sourced from PubChem (CID 75037489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).