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79677-06-8 | 4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-2-(phenylmethyl)-1-(3,4,5-tri methoxyphenyl)-, hydrochloride, hydrate (3
CAS No: 79677-06-8 Catalog No: AG00GFEA MDL No:
Product Description
Catalog Number:
AG00GFEA
Chemical Name:
4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-2-(phenylmethyl)-1-(3,4,5-tri methoxyphenyl)-, hydrochloride, hydrate (3
CAS Number:
79677-06-8
IUPAC Name:
2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol;chloride
InChI:
InChI=1S/C25H27NO5.ClH/c1-29-22-11-17(12-23(30-2)25(22)31-3)24-19-10-9-18(27)13-20(19)21(28)15-26(24)14-16-7-5-4-6-8-16;/h4-13,21,24,27-28H,14-15H2,1-3H3;1H
InChI Key:
TVRBNZIOPHXBKR-UHFFFAOYSA-N
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
457.166g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
457.951g/mol
Monoisotopic Mass:
457.166g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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