1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1-benzylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide

2.1.2 InChI

InChI=1S/C23H30N2O/c1-19-11-10-12-20(2)23(19)24-22(26)18-25(15-8-3-4-9-16-25)17-21-13-6-5-7-14-21/h5-7,10-14H,3-4,8-9,15-18H2,1-2H3/p+1

2.1.3 InChI Key

OLEPWXQYNMARHB-UHFFFAOYSA-O

2.2 Other Identifiers

2.2.1 UNII

5U44Z4GG28

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Taplucainium Ion

2. Chembl5316154

3. Schembl25624674

4. 5u44z4gg28

5. 2489563-11-1

2.4 Create Date

2020-12-19

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₁N₂O+
Molecular Weight	351.5 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	29.1
Heavy Atom Count	26
Formal Charge	1
Complexity	426
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Taplucainium