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84912-23-2 | Xanthylium,9-(2-carboxyphenyl)-3,6-bis[[2-ethyl-6-methyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]phenyl]amino]-,inner salt
CAS No: 84912-23-2 Catalog No: AG004LY3 MDL No:
Product Description
Catalog Number:
AG004LY3
Chemical Name:
Xanthylium,9-(2-carboxyphenyl)-3,6-bis[[2-ethyl-6-methyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]phenyl]amino]-,inner salt
CAS Number:
84912-23-2
Molecular Formula:
C48H46N6O3
Molecular Weight:
754.9172
IUPAC Name:
2-[3,6-bis[2-ethyl-6-methyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]anilino]xanthen-10-ium-9-yl]benzoate
InChI:
InChI=1S/C48H46N6O3/c1-7-33-19-31(21-41-29(5)49-25-51-41)17-27(3)46(33)53-35-13-15-39-43(23-35)57-44-24-36(14-16-40(44)45(39)37-11-9-10-12-38(37)48(55)56)54-47-28(4)18-32(20-34(47)8-2)22-42-30(6)50-26-52-42/h9-20,23-26,53-54H,7-8,21-22H2,1-6H3,(H2-,49,50,51,52,55,56)
InChI Key:
VHMOOFYIZCDXCQ-UHFFFAOYSA-N
SMILES:
CCc1cc(cc(c1Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)[O-])ccc(c1)Nc1c(C)cc(cc1CC)Cc1nc[nH]c1C)C)Cc1nc[nH]c1C
EC Number:
284-486-1
Properties
Complexity:
1220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
754.363g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
754.935g/mol
Monoisotopic Mass:
754.363g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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