[(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C22H26N2O3S — CID 7448551

IUPAC[(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)/C(=N\N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C22H26N2O3S/c1-21(2)17-13-14-22(21,16-28(25,26)27)20(15-17)23-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3,(H,25,26,27)/b23-20-/t17-,22-/m1/s1
InChIKeyBXNLRHOZNIDDLX-RVSFCFPGSA-N
MW398.53 g/mol
LogP4.89
Rot. Bonds5

About [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 7448551) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID7448551
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)/C(=N\N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C22H26N2O3S/c1-21(2)17-13-14-22(21,16-28(25,26)27)20(15-17)23-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3,(H,25,26,27)/b23-20-/t17-,22-/m1/s1
InChIKeyBXNLRHOZNIDDLX-RVSFCFPGSA-N
XLogP4.89
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 7448551) is [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)/C(=N\N(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is BXNLRHOZNIDDLX-RVSFCFPGSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-21(2)17-13-14-22(21,16-28(25,26)27)20(15-17)23-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3,(H,25,26,27)/b23-20-/t17-,22-/m1/s1.
What are the key properties of [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 398.53 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,4R)-2-(diphenylhydrazinylidene)-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 7448551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).