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85030-37-1 | 9-(2-CARBOXYPHENYL)-3,6-BIS[[2-ETHYL-6-METHYL-4-[(5-METHYL-1H-IMIDAZOL-4-YL)METHYL]PHENYL]AMINO]XANTHYLIUM ACETATE
CAS No: 85030-37-1 Catalog No: AG0050AW MDL No:
Product Description
Catalog Number:
AG0050AW
Chemical Name:
9-(2-CARBOXYPHENYL)-3,6-BIS[[2-ETHYL-6-METHYL-4-[(5-METHYL-1H-IMIDAZOL-4-YL)METHYL]PHENYL]AMINO]XANTHYLIUM ACETATE
CAS Number:
85030-37-1
Molecular Formula:
C50H50N6O5
Molecular Weight:
814.9692
IUPAC Name:
acetic acid;2-[3-[2-ethyl-6-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-6-[2-ethyl-6-methyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]phenyl]iminoxanthen-9-yl]benzoic acid
InChI:
InChI=1S/C48H46N6O3.C2H4O2/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;1-2(3)4/h9-20,23-26,53H,7-8,21-22H2,1-6H3,(H,49,51)(H,50,52)(H,55,56);1H3,(H,3,4)
InChI Key:
XOCJWGDTUJHNCU-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C.CCc1cc(cc(c1Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)Nc1c(C)cc(cc1CC)Cc1nc[nH]c1C)C)Cc1nc[nH]c1C
EC Number:
285-161-7
Properties
Complexity:
1570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
814.384g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
814.987g/mol
Monoisotopic Mass:
814.384g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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