butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

C27H36NO3+ — CID 58580009

IUPACbutyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESCCCC[N+](C)(C)C1C2CCC1C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H36NO3/c1-4-5-18-28(2,3)25-20-16-17-23(25)24(19-20)31-26(29)27(30,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-25,30H,4-5,16-19H2,1-3H3/q+1
InChIKeyZQYMUGXGJOHKDB-UHFFFAOYSA-N
MW422.59 g/mol
LogP4.51
Rot. Bonds8

About butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (PubChem CID 58580009) has the molecular formula C27H36NO3+ and a molecular weight of 422.59 g/mol. Its IUPAC name is butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
PubChem CID58580009
Molecular FormulaC27H36NO3+
Molecular Weight422.59 g/mol
Exact Mass422.27
IUPAC Namebutyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESCCCC[N+](C)(C)C1C2CCC1C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H36NO3/c1-4-5-18-28(2,3)25-20-16-17-23(25)24(19-20)31-26(29)27(30,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-25,30H,4-5,16-19H2,1-3H3/q+1
InChIKeyZQYMUGXGJOHKDB-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The IUPAC name of butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (CID 58580009) is butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The canonical SMILES for butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is CCCC[N+](C)(C)C1C2CCC1C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The InChIKey is ZQYMUGXGJOHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36NO3/c1-4-5-18-28(2,3)25-20-16-17-23(25)24(19-20)31-26(29)27(30,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-25,30H,4-5,16-19H2,1-3H3/q+1.
What are the key properties of butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium has a molecular weight of 422.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is sourced from PubChem (CID 58580009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).