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

C27H38NO2+ — CID 58580051

IUPACbutyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESCCCC[N+](C)(C)C1C2CCC1C(OCC(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H38NO2/c1-4-5-18-28(2,3)26-21-16-17-24(26)25(19-21)30-20-27(29,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,21,24-26,29H,4-5,16-20H2,1-3H3/q+1
InChIKeyLSSOBSKIMCJNRB-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.98
Rot. Bonds9

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

butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (PubChem CID 58580051) has the molecular formula C27H38NO2+ and a molecular weight of 408.61 g/mol. Its IUPAC name is butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
PubChem CID58580051
Molecular FormulaC27H38NO2+
Molecular Weight408.61 g/mol
Exact Mass408.29
IUPAC Namebutyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESCCCC[N+](C)(C)C1C2CCC1C(OCC(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H38NO2/c1-4-5-18-28(2,3)26-21-16-17-24(26)25(19-21)30-20-27(29,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,21,24-26,29H,4-5,16-20H2,1-3H3/q+1
InChIKeyLSSOBSKIMCJNRB-UHFFFAOYSA-N
XLogP4.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-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-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The IUPAC name of butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (CID 58580051) is butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The canonical SMILES for butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is CCCC[N+](C)(C)C1C2CCC1C(OCC(O)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The InChIKey is LSSOBSKIMCJNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NO2/c1-4-5-18-28(2,3)26-21-16-17-24(26)25(19-21)30-20-27(29,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,21,24-26,29H,4-5,16-20H2,1-3H3/q+1.
What are the key properties of butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium has a molecular weight of 408.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(2-hydroxy-2,2-diphenylethoxy)-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is sourced from PubChem (CID 58580051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).