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Chemistry

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Also known as: 863638-93-1, Ba-1049, Sb19765
Molecular Formula
C16H23Cl2N3O2S
Molecular Weight
392.3  g/mol
InChI Key
ZGHFCJWOBKWTQK-UHFFFAOYSA-N

BA-1049
1 2D Structure

BA-1049

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)ethanamine;dihydrochloride
2.1.2 InChI
InChI=1S/C16H21N3O2S.2ClH/c1-12(17)13-6-9-19(10-7-13)22(20,21)16-4-2-3-14-11-18-8-5-15(14)16;;/h2-5,8,11-13H,6-7,9-10,17H2,1H3;2*1H
2.1.3 InChI Key
ZGHFCJWOBKWTQK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C1CCN(CC1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3)N.Cl.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 863638-93-1

2. Ba-1049

3. Sb19765

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 392.3 g/mol
Molecular Formula C16H23Cl2N3O2S
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass391.0888035 g/mol
Monoisotopic Mass391.0888035 g/mol
Topological Polar Surface Area84.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity468
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

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