[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium

C32H36NO4+ — CID 25134889

IUPAC[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
SMILESC[N+](C)(CCCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C32H36NO4/c1-33(2,20-10-13-22-11-4-3-5-12-22)30-23-18-19-24(30)29(21-23)37-31(34)32(35)25-14-6-8-16-27(25)36-28-17-9-7-15-26(28)32/h3-9,11-12,14-17,23-24,29-30,35H,10,13,18-21H2,1-2H3/q+1/t23?,24-,29-,30?/m1/s1
InChIKeyHZDWITSUUVNNFT-BHERSLTISA-N
MW498.64 g/mol
LogP5.45
Rot. Bonds7

About [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium

[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium (PubChem CID 25134889) has the molecular formula C32H36NO4+ and a molecular weight of 498.64 g/mol. Its IUPAC name is [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium.

Molecular Properties

Compound Name[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
PubChem CID25134889
Molecular FormulaC32H36NO4+
Molecular Weight498.64 g/mol
Exact Mass498.26
IUPAC Name[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
SMILESC[N+](C)(CCCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C32H36NO4/c1-33(2,20-10-13-22-11-4-3-5-12-22)30-23-18-19-24(30)29(21-23)37-31(34)32(35)25-14-6-8-16-27(25)36-28-17-9-7-15-26(28)32/h3-9,11-12,14-17,23-24,29-30,35H,10,13,18-21H2,1-2H3/q+1/t23?,24-,29-,30?/m1/s1
InChIKeyHZDWITSUUVNNFT-BHERSLTISA-N
XLogP5.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium with MolForge

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Related Compounds

9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate
CID 25134888
butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580055
9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate
CID 25134947
[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
CID 71044095
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
CID 77271382
butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580009
[2-[methyl(4-phenylbut-3-enyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
CID 69175477
[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 66592621
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 59753969
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032
butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580051
dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium
CID 25103491

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium?
The IUPAC name of [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium (CID 25134889) is [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium.
What is the SMILES notation for [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium?
The canonical SMILES for [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium is C[N+](C)(CCCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2.
What is the InChIKey of [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium?
The InChIKey is HZDWITSUUVNNFT-BHERSLTISA-N. The full InChI is InChI=1S/C32H36NO4/c1-33(2,20-10-13-22-11-4-3-5-12-22)30-23-18-19-24(30)29(21-23)37-31(34)32(35)25-14-6-8-16-27(25)36-28-17-9-7-15-26(28)32/h3-9,11-12,14-17,23-24,29-30,35H,10,13,18-21H2,1-2H3/q+1/t23?,24-,29-,30?/m1/s1.
What are the key properties of [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium?
[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium has a molecular weight of 498.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium is sourced from PubChem (CID 25134889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).