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2863-97-0 | Isoquinolinium, 2-butyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, iodide (1:1)
CAS No: 2863-97-0 Catalog No: AG002VWN MDL No:
Product Description
Catalog Number:
AG002VWN
Chemical Name:
Isoquinolinium, 2-butyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, iodide (1:1)
CAS Number:
2863-97-0
Molecular Formula:
C24H30INO4
Molecular Weight:
523.4038
IUPAC Name:
2-butyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;iodide
InChI:
InChI=1S/C24H30NO4.HI/c1-6-7-11-25-12-10-18-15-23(28-4)24(29-5)16-19(18)20(25)13-17-8-9-21(26-2)22(14-17)27-3;/h8-10,12,14-16H,6-7,11,13H2,1-5H3;1H/q+1;/p-1
InChI Key:
OOSFNFWONXDARO-UHFFFAOYSA-M
SMILES:
CCCC[n+]1ccc2c(c1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC.[I-]
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
523.122g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
523.411g/mol
Monoisotopic Mass:
523.122g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
40.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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