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24562-87-6 | Benzoic acid, 3,4,5-trimethoxy-, 3,4-dihydro-2H-1,4-ethanoquinolin-9-yl ester, hydrochloride (1:1)
CAS No: 24562-87-6 Catalog No: AG002OKG MDL No:
Product Description
Catalog Number:
AG002OKG
Chemical Name:
Benzoic acid, 3,4,5-trimethoxy-, 3,4-dihydro-2H-1,4-ethanoquinolin-9-yl ester, hydrochloride (1:1)
CAS Number:
24562-87-6
Molecular Formula:
C21H24ClNO5
Molecular Weight:
405.8720
IUPAC Name:
1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl 3,4,5-trimethoxybenzoate;hydrochloride
InChI:
InChI=1S/C21H23NO5.ClH/c1-24-17-10-13(11-18(25-2)20(17)26-3)21(23)27-19-12-22-9-8-15(19)14-6-4-5-7-16(14)22;/h4-7,10-11,15,19H,8-9,12H2,1-3H3;1H
InChI Key:
HAGDRGDNBARXPR-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)C(=O)OC1CN2CCC1c1c2cccc1.Cl
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.134g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
405.875g/mol
Monoisotopic Mass:
405.134g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
57.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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