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142179-00-8 | Xanthylium, 3,6-bis(diethylamino)-9-[2-[(octadecyloxy)carbonyl]phenyl]-, perchlorate (1:1)
CAS No: 142179-00-8 Catalog No: AG001HX6 MDL No:
Product Description
Catalog Number:
AG001HX6
Chemical Name:
Xanthylium, 3,6-bis(diethylamino)-9-[2-[(octadecyloxy)carbonyl]phenyl]-, perchlorate (1:1)
CAS Number:
142179-00-8
Molecular Formula:
C46H67ClN2O7
Molecular Weight:
795.4864
IUPAC Name:
[6-(diethylamino)-9-(2-octadecoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;perchlorate
InChI:
InChI=1S/C46H67N2O3.ClHO4/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34-50-46(49)40-29-26-25-28-39(40)45-41-32-30-37(47(7-2)8-3)35-43(41)51-44-36-38(31-33-42(44)45)48(9-4)10-5;2-1(3,4)5/h25-26,28-33,35-36H,6-24,27,34H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
WPBUPFBTCDYKNM-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(cc2[o+]c2c1ccc(c2)N(CC)CC)N(CC)CC
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
794.464g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
795.499g/mol
Monoisotopic Mass:
794.464g/mol
Rotatable Bond Count:
25
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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