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126921-49-1 | Isoquinoline, 1-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-
CAS No: 126921-49-1 Catalog No: AG000TGJ MDL No:
Product Description
Catalog Number:
AG000TGJ
Chemical Name:
Isoquinoline, 1-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-
CAS Number:
126921-49-1
Molecular Formula:
C22H25N3
Molecular Weight:
331.4540
IUPAC Name:
1-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]isoquinoline
InChI:
InChI=1S/C22H25N3/c1-18-6-2-5-9-22(18)25-16-14-24(15-17-25)13-11-21-20-8-4-3-7-19(20)10-12-23-21/h2-10,12H,11,13-17H2,1H3
InChI Key:
JTQXKNXBXKRQFO-UHFFFAOYSA-N
SMILES:
Cc1ccccc1N1CCN(CC1)CCc1nccc2c1cccc2
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.205g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.463g/mol
Monoisotopic Mass:
331.205g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
19.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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