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[1-[3-[3-(Diethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

HCID 11534359
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCN(CC)c1cccc(OCCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1
InChIKey
IPBRYAQVTMETAO-UHFFFAOYSA-N
Molecular formula
C33H43N2O2+
Average molar mass
499.7 g/mol

Names & identifiers

Preferred name
[1-[3-[3-(Diethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
IUPAC
[1-[3-[3-(diethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

Names & synonyms

SCHEMBL17964502

Database identifiers

PubChem CID
11534359

Properties

Computed structural properties

XLogP
6.2
Topological polar surface area
32.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
11
Heavy atoms
37
Formal charge
1
Complexity
652

Related reactions

1 records
New reaction record
HRID 1539667 reaction equation
HRID 1539667As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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