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22297-48-9 | Isoquinolinium,1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-,dichloride (9CI)
CAS No: 22297-48-9 Catalog No: AG007OXI MDL No:
Product Description
Catalog Number:
AG007OXI
Chemical Name:
Isoquinolinium,1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-,dichloride (9CI)
CAS Number:
22297-48-9
Molecular Formula:
C39H42Cl2N2O6
Molecular Weight:
705.6666
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;dichloride
InChI:
InChI=1S/C39H40N2O6.2ClH/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;2*1H/q+2;;/p-2
InChI Key:
ATHVKCMBCNQGIZ-UHFFFAOYSA-L
SMILES:
COc1ccc(cc1Oc1ccc(cc1)Cc1[n+](C)ccc2c1cc(OC)c(c2)OC)C[CH2+]1N(C)C=Cc2c1cc(OC)c(c2)OC.[Cl-].[Cl-]
Properties
Complexity:
948
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
702.226g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
703.657g/mol
Monoisotopic Mass:
702.226g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
63.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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