1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate;hydrochloride

2.1.2 InChI

InChI=1S/C17H23ClN2O2.ClH/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12;/h4-7,13-14,16H,3,8-11H2,1-2H3;1H

2.1.3 InChI Key

WLBQWCHCDDUUCW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1CC2CN(CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C.Cl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bisaramil

2. Bisaramil Hydrochloride

2.2.2 Depositor-Supplied Synonyms

1. Rgh-2957

2. Schembl8185946

3. Dtxsid20914493

4. (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate;hydrochloride

5. 3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl 4-chlorobenzoate--hydrogen Chloride (1/1)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄Cl₂N₂O₂
Molecular Weight	359.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	358.1214834 g/mol
Monoisotopic Mass	358.1214834 g/mol
Topological Polar Surface Area	32.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	382
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

[(1S,5R)-3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl] 4-chlorobenzoate;hydrochloride