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79677-09-1 | 4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-hydroxy-3-methoxyphenyl) -, hexanedioate, hydrate (4
CAS No: 79677-09-1 Catalog No: AG00GFE0 MDL No:
Product Description
Catalog Number:
AG00GFE0
Chemical Name:
4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-hydroxy-3-methoxyphenyl) -, hexanedioate, hydrate (4
CAS Number:
79677-09-1
IUPAC Name:
1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol;6-hydroxy-6-oxohexanoate
InChI:
InChI=1S/C16H17NO4.C6H10O4/c1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16;7-5(8)3-1-2-4-6(9)10/h2-7,14,16-20H,8H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChI Key:
QQEDQRQKXRZEAN-UHFFFAOYSA-N
Properties
Complexity:
477
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
433.174g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
433.457g/mol
Monoisotopic Mass:
433.174g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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