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678999-87-6 | Isoquinoline, 1-[4-[2-(4-methylphenyl)ethyl]-1-piperazinyl]-
CAS No: 678999-87-6 Catalog No: AG005OVM MDL No:
Product Description
Catalog Number:
AG005OVM
Chemical Name:
Isoquinoline, 1-[4-[2-(4-methylphenyl)ethyl]-1-piperazinyl]-
CAS Number:
678999-87-6
Molecular Formula:
C22H25N3
Molecular Weight:
331.4540
IUPAC Name:
1-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]isoquinoline
InChI:
InChI=1S/C22H25N3/c1-18-6-8-19(9-7-18)11-13-24-14-16-25(17-15-24)22-21-5-3-2-4-20(21)10-12-23-22/h2-10,12H,11,13-17H2,1H3
InChI Key:
MIRORTCKEZIXMU-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)CCN1CCN(CC1)c1nccc2c1cccc2
Properties
Complexity:
396
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:
4.7
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