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892405-37-7 | 1-PROPANOL, 3-[[1,2,3,4-TETRAHYDRO-2-METHYL-4-[4-(METHYLTHIO)PHENYL]-7-ISOQUINOLINYL]OXY]-
CAS No: 892405-37-7 Catalog No: AG0042OA MDL No:
Product Description
Catalog Number:
AG0042OA
Chemical Name:
1-PROPANOL, 3-[[1,2,3,4-TETRAHYDRO-2-METHYL-4-[4-(METHYLTHIO)PHENYL]-7-ISOQUINOLINYL]OXY]-
CAS Number:
892405-37-7
Molecular Formula:
C20H25NO2S
Molecular Weight:
343.4830
IUPAC Name:
3-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-ol
InChI:
InChI=1S/C20H25NO2S/c1-21-13-16-12-17(23-11-3-10-22)6-9-19(16)20(14-21)15-4-7-18(24-2)8-5-15/h4-9,12,20,22H,3,10-11,13-14H2,1-2H3
InChI Key:
UQUVCGBUAGREHV-UHFFFAOYSA-N
SMILES:
OCCCOc1ccc2c(c1)CN(CC2c1ccc(cc1)SC)C
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.161g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.485g/mol
Monoisotopic Mass:
343.161g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
58A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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