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115532-52-0 | Xanthylium, 3,6-bis(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]-, perchlorate (1:1)
CAS No: 115532-52-0 Catalog No: AG000G4R MDL No:MFCD00467973
Product Description
Catalog Number:
AG000G4R
Chemical Name:
Xanthylium, 3,6-bis(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]-, perchlorate (1:1)
CAS Number:
115532-52-0
Molecular Formula:
C26H27ClN2O7
Molecular Weight:
514.9548
MDL Number:
MFCD00467973
IUPAC Name:
[6-(dimethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium;perchlorate
InChI:
InChI=1S/C26H27N2O3.ClHO4/c1-6-30-26(29)20-10-8-7-9-19(20)25-21-13-11-17(27(2)3)15-23(21)31-24-16-18(28(4)5)12-14-22(24)25;2-1(3,4)5/h7-16H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
NBAOBNBFGNQAEJ-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCOC(=O)c1ccccc1c1c2ccc(cc2[o+]c2c1ccc(c2)N(C)C)N(C)C
Properties
Complexity:
884
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
514.151g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
514.959g/mol
Monoisotopic Mass:
514.151g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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