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27670-80-0 | Isoquinolinium, 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl- (9CI)
CAS No: 27670-80-0 Catalog No: AG002UDQ MDL No:
Product Description
Catalog Number:
AG002UDQ
Chemical Name:
Isoquinolinium, 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl- (9CI)
CAS Number:
27670-80-0
Molecular Formula:
C39H40N2O6++
Molecular Weight:
632.7447
IUPAC Name:
1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium
InChI:
InChI=1S/C39H40N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24H,18-19H2,1-7H3/q+2
InChI Key:
IWKHGZDMTOKGQP-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1Oc1ccc(cc1)Cc1[n+](C)ccc2c1cc(OC)c(c2)OC)Cc1[n+](C)ccc2c1cc(OC)c(c2)OC
Properties
Complexity:
948
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
632.289g/mol
Formal Charge:
2
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
632.757g/mol
Monoisotopic Mass:
632.289g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
63.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
Literature
| Title | Journal |
|---|---|
| Triclisia sacleuxii (Pierre) Diels (Menispermaceae), a potential source of acetylcholinesterase inhibitors. | The Journal of pharmacy and pharmacology 20090101 |
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