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985-11-5 | 1-(3,4-DIETHOXYBENZYL)-6,7-DIETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINIUM CHLORIDE
CAS No: 985-11-5 Catalog No: AG00682U MDL No:
Product Description
Catalog Number:
AG00682U
Chemical Name:
1-(3,4-DIETHOXYBENZYL)-6,7-DIETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINIUM CHLORIDE
CAS Number:
985-11-5
Molecular Formula:
C24H34ClNO4
Molecular Weight:
435.9841
IUPAC Name:
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride
InChI:
InChI=1S/C24H33NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-10,14-16,20,25H,5-8,11-13H2,1-4H3;1H
InChI Key:
UFMDADDQBPEVKZ-UHFFFAOYSA-N
SMILES:
CCOc1cc(ccc1OCC)CC1[NH2+]CCc2c1cc(OCC)c(c2)OCC.[Cl-]
EC Number:
213-572-3
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
435.218g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
435.989g/mol
Monoisotopic Mass:
435.218g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
53.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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