bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine

C24H42N2O8S2 — CID 12744169

IUPACbis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
SMILESC1CNCCN1.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/2C10H16O4S.C4H10N2/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-6-4-3-5-1/h2*7H,3-6H2,1-2H3,(H,12,13,14);5-6H,1-4H2/t2*7-,10-;/m11./s1
InChIKeyUZOOAVYUEJHAKY-REYDLGKFSA-N
MW550.74 g/mol
LogP1.72
Rot. Bonds4

About bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine

bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine (PubChem CID 12744169) has the molecular formula C24H42N2O8S2 and a molecular weight of 550.74 g/mol. Its IUPAC name is bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine.

Molecular Properties

Compound Namebis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
PubChem CID12744169
Molecular FormulaC24H42N2O8S2
Molecular Weight550.74 g/mol
Exact Mass550.24
IUPAC Namebis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
SMILESC1CNCCN1.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/2C10H16O4S.C4H10N2/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-6-4-3-5-1/h2*7H,3-6H2,1-2H3,(H,12,13,14);5-6H,1-4H2/t2*7-,10-;/m11./s1
InChIKeyUZOOAVYUEJHAKY-REYDLGKFSA-N
XLogP1.72
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine?
The IUPAC name of bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine (CID 12744169) is bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine.
What is the SMILES notation for bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine?
The canonical SMILES for bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine is C1CNCCN1.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.
What is the InChIKey of bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine?
The InChIKey is UZOOAVYUEJHAKY-REYDLGKFSA-N. The full InChI is InChI=1S/2C10H16O4S.C4H10N2/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-6-4-3-5-1/h2*7H,3-6H2,1-2H3,(H,12,13,14);5-6H,1-4H2/t2*7-,10-;/m11./s1.
What are the key properties of bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine?
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine has a molecular weight of 550.74 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine is sourced from PubChem (CID 12744169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).