9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate

C32H35NO4 — CID 25134888

IUPAC9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate
SMILESC[N+](C)(CCCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C1([O-])c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C32H35NO4/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/h3-9,11-12,14-17,23-24,29-30H,10,13,18-21H2,1-2H3/t23?,24-,29-,30?/m1/s1
InChIKeyGOTNBRHWUPLZDC-BHERSLTISA-N
MW497.64 g/mol
LogP4.82
Rot. Bonds7

About 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate

9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate (PubChem CID 25134888) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate.

Molecular Properties

Compound Name9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate
PubChem CID25134888
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate
SMILESC[N+](C)(CCCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C1([O-])c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C32H35NO4/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/h3-9,11-12,14-17,23-24,29-30H,10,13,18-21H2,1-2H3/t23?,24-,29-,30?/m1/s1
InChIKeyGOTNBRHWUPLZDC-BHERSLTISA-N
XLogP4.82
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate with MolForge

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Related Compounds

[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
CID 25134889
9-[[(1S,2S)-7-[dimethyl(4-phenylbutyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]fluoren-9-olate
CID 25134947
butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580055
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
CID 77271382
[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
CID 71044095
butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580009
[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
benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87366020
butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide
CID 169431381
[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
CID 58580040

Frequently Asked Questions

What is the IUPAC name of 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate?
The IUPAC name of 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate (CID 25134888) is 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate.
What is the SMILES notation for 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate?
The canonical SMILES for 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate is C[N+](C)(CCCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C1([O-])c3ccccc3Oc3ccccc31)C2.
What is the InChIKey of 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate?
The InChIKey is GOTNBRHWUPLZDC-BHERSLTISA-N. The full InChI is InChI=1S/C32H35NO4/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/h3-9,11-12,14-17,23-24,29-30H,10,13,18-21H2,1-2H3/t23?,24-,29-,30?/m1/s1.
What are the key properties of 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate?
9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate has a molecular weight of 497.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(1S,2R)-7-[dimethyl(3-phenylpropyl)azaniumyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]xanthen-9-olate is sourced from PubChem (CID 25134888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).