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191535-95-2 | 6,7-Isoquinolinediol, 1-[(3,4-dihydroxyphenyl)methyl]-2-ethyl-1,2,3,4-tetrahydro-, hydrobromide (1:1)
CAS No: 191535-95-2 Catalog No: AG002FBM MDL No:
Product Description
Catalog Number:
AG002FBM
Chemical Name:
6,7-Isoquinolinediol, 1-[(3,4-dihydroxyphenyl)methyl]-2-ethyl-1,2,3,4-tetrahydro-, hydrobromide (1:1)
CAS Number:
191535-95-2
Molecular Formula:
C18H22BrNO4
Molecular Weight:
396.2756
IUPAC Name:
1-[(3,4-dihydroxyphenyl)methyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
InChI:
InChI=1S/C18H21NO4.BrH/c1-2-19-6-5-12-9-17(22)18(23)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11;/h3-4,8-10,14,20-23H,2,5-7H2,1H3;1H
InChI Key:
QDVXNTOEFSIEGU-UHFFFAOYSA-N
SMILES:
CCN1CCc2c(C1Cc1ccc(c(c1)O)O)cc(c(c2)O)O.Br
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.073g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
396.281g/mol
Monoisotopic Mass:
395.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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