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73487-06-6 | 4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-2,11-dihydroxy-1,10-dimethoxy-6,6-dimethyl-, (S)-
CAS No: 73487-06-6 Catalog No: AG005Z98 MDL No:
Product Description
Catalog Number:
AG005Z98
Chemical Name:
4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-2,11-dihydroxy-1,10-dimethoxy-6,6-dimethyl-, (S)-
CAS Number:
73487-06-6
Molecular Formula:
C20H24NO4+
Molecular Weight:
342.4089
IUPAC Name:
(6aS)-1,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,11-diol
InChI:
InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-14(22)20(25-4)18-16(12)13(21)9-11-5-6-15(24-3)19(23)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
InChI Key:
BNHSLTARADSQNI-ZDUSSCGKSA-O
SMILES:
COc1c(O)cc2c3c1c1c(ccc(c1O)OC)C[C@@H]3[N+](CC2)(C)C
Properties
Complexity:
498
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
342.171g/mol
Formal Charge:
1
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
342.415g/mol
Monoisotopic Mass:
342.171g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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