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112450-93-8 | Isoquinolinium, 1-(9-anthracenylmethyl)-6,7-dimethoxy-2-methyl-, iodide
CAS No: 112450-93-8 Catalog No: AG007B20 MDL No:
Product Description
Catalog Number:
AG007B20
Chemical Name:
Isoquinolinium, 1-(9-anthracenylmethyl)-6,7-dimethoxy-2-methyl-, iodide
CAS Number:
112450-93-8
Molecular Formula:
C27H24INO2
Molecular Weight:
521.3894
IUPAC Name:
1-(anthracen-9-ylmethyl)-6,7-dimethoxy-2-methylisoquinolin-2-ium;iodide
InChI:
InChI=1S/C27H24NO2.HI/c1-28-13-12-20-15-26(29-2)27(30-3)17-23(20)25(28)16-24-21-10-6-4-8-18(21)14-19-9-5-7-11-22(19)24;/h4-15,17H,16H2,1-3H3;1H/q+1;/p-1
InChI Key:
WZTPWMXXLCLWRC-UHFFFAOYSA-M
SMILES:
COc1cc2c(cc1OC)cc[n+](c2Cc1c2ccccc2cc2c1cccc2)C.[I-]
Properties
Complexity:
545
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
521.085g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
521.398g/mol
Monoisotopic Mass:
521.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
22.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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