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77014-14-3 | 1-[(2,5-dibromothiophen-3-yl)methyl]-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline
CAS No: 77014-14-3 Catalog No: AG005EQA MDL No:
Product Description
Catalog Number:
AG005EQA
Chemical Name:
1-[(2,5-dibromothiophen-3-yl)methyl]-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline
CAS Number:
77014-14-3
Molecular Formula:
C22H19Br2NO2S
Molecular Weight:
521.2648
IUPAC Name:
1-[(2,5-dibromothiophen-3-yl)methyl]-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline;hydrochloride
InChI:
InChI=1S/C22H19Br2NO2S.ClH/c1-26-19-10-15-7-8-25-18(9-16-11-21(23)28-22(16)24)17(15)12-20(19)27-13-14-5-3-2-4-6-14;/h2-6,10-12H,7-9,13H2,1H3;1H
InChI Key:
QINHOMPZMPRKGX-UHFFFAOYSA-N
SMILES:
COc1cc2CCN=C(c2cc1OCc1ccccc1)Cc1cc(sc1Br)Br
NSC Number:
345773
Properties
Complexity:
543
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
556.925g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
557.725g/mol
Monoisotopic Mass:
554.927g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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