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63549-43-9 | 4-[bis(2,3,6,7-tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizin-9-yl)methyl]benzene-1,3-disulphonic acid
CAS No: 63549-43-9 Catalog No: AG00EQ0O MDL No:
Product Description
Catalog Number:
AG00EQ0O
Chemical Name:
4-[bis(2,3,6,7-tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizin-9-yl)methyl]benzene-1,3-disulphonic acid
CAS Number:
63549-43-9
IUPAC Name:
4-[bis(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]benzene-1,3-disulfonic acid
InChI:
InChI=1S/C31H34N2O8S2/c34-30-22-7-3-13-32-11-1-5-18(28(22)32)15-24(30)27(21-10-9-20(42(36,37)38)17-26(21)43(39,40)41)25-16-19-6-2-12-33-14-4-8-23(29(19)33)31(25)35/h9-10,15-17,27,34-35H,1-8,11-14H2,(H,36,37,38)(H,39,40,41)
InChI Key:
QIVGPQXLZYCSEP-UHFFFAOYSA-N
EC Number:
264-305-2
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
626.176g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
626.739g/mol
Monoisotopic Mass:
626.176g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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