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15641-59-5 | 1,3-Cyclohexanedione, 5,5-dimethyl-2-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)-, hydrochloride (1:1)
CAS No: 15641-59-5 Catalog No: AG001OPO MDL No:
Product Description
Catalog Number:
AG001OPO
Chemical Name:
1,3-Cyclohexanedione, 5,5-dimethyl-2-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)-, hydrochloride (1:1)
CAS Number:
15641-59-5
Molecular Formula:
C19H26ClNO4
Molecular Weight:
367.8670
IUPAC Name:
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5,5-dimethylcyclohexane-1,3-dione
InChI:
InChI=1S/C19H25NO4/c1-19(2)9-13(21)17(14(22)10-19)18-12-8-16(24-4)15(23-3)7-11(12)5-6-20-18/h7-8,17-18,20H,5-6,9-10H2,1-4H3
InChI Key:
XCSOXAOLKJMXNW-UHFFFAOYSA-N
SMILES:
COc1cc2c(cc1OC)CCNC2C1C(=O)CC(CC1=O)(C)C.Cl
NSC Number:
627623
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.178g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.412g/mol
Monoisotopic Mass:
331.178g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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