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144085-64-3 | Ethanamine, 2,2'-[2,4-pyrimidinediylbis(3,1-phenylenethio)]bis[N,N-dimethyl-, trihydrobromide (9CI)
CAS No: 144085-64-3 Catalog No: AG001IWO MDL No:
Product Description
Catalog Number:
AG001IWO
Chemical Name:
Ethanamine, 2,2'-[2,4-pyrimidinediylbis(3,1-phenylenethio)]bis[N,N-dimethyl-, trihydrobromide (9CI)
CAS Number:
144085-64-3
Molecular Formula:
C24H33Br3N4S2
Molecular Weight:
681.3876
IUPAC Name:
1-(dimethylamino)-2-[3-[4-[3-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrimidin-2-yl]phenyl]ethanethiol;trihydrobromide
InChI:
InChI=1S/C24H30N4S2.3BrH/c1-27(2)13-14-30-21-10-6-8-19(17-21)22-11-12-25-24(26-22)20-9-5-7-18(15-20)16-23(29)28(3)4;;;/h5-12,15,17,23,29H,13-14,16H2,1-4H3;3*1H
InChI Key:
PHLWGQBNOIGCQR-UHFFFAOYSA-N
SMILES:
CN(CCSc1cccc(c1)c1ccnc(n1)c1cccc(c1)SCCN(C)C)C.Br.Br.Br
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
679.968g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
681.388g/mol
Monoisotopic Mass:
677.97g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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