Endobenzyline

HCID 40223

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Basic information

CAS: 748710-60-3
Standard SMILES: C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)C1CC2C=CC1C2
InChIKey: TVEJJYBKWFNIQS-UHFFFAOYSA-N
Molecular formula: C20H28NO3+
Average molar mass: 330.4 g/mol
Monoisotopic mass: 330.20691876

Names & identifiers

Preferred name: Endobenzyline
IUPAC: 2-[2-(2-bicyclo[2.2.1]hept-5-enyl)-2-hydroxy-2-phenylacetyl]oxyethyl-trimethylazanium

Names & synonyms

EndobenzylineEndobenzilineEndobenzyline ionEndobenzyline cationUNII-6Y28ZNC4VB6Y28ZNC4VB748710-60-3CHOLINE .ALPHA.-PHENYL-5-NORBORNENE-2-GLYCOLATE2-((BICYCLO(2.2.1)HEPT-5-EN-2-YLHYDROXYPHENYLACETYL)OXY)-N,N,N-TRIMETHYLETHANAMINIUMETHANAMINIUM, 2-((2-BICYCLO(2.2.1)HEPT-5-EN-2-YL-2-HYDROXY-2-PHENYLACETYL)OXY)-N,N,N-TRIMETHYL-RefChem:136779CHOLINE ALPHA-PHENYL-5-NORBORNENE-2-GLYCOLATE

Show more names

SCHEMBL1643071CHEMBL2110818Q27265693

Database identifiers

CAS: 748710-60-3
PubChem CID: 40223
ChEMBL: CHEMBL2110818
UNII: 6Y28ZNC4VB

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 1
Complexity: 490

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