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84963-13-3 | 2-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-[[2-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]AMINO]BENZOIC ACID
CAS No: 84963-13-3 Catalog No: AG004R63 MDL No:
Product Description
Catalog Number:
AG004R63
Chemical Name:
2-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-[[2-[[1-(4-AMINOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]AMINO]BENZOIC ACID
CAS Number:
84963-13-3
Molecular Formula:
C34H29N11O6
Molecular Weight:
687.6642
IUPAC Name:
2-[[1-(4-aminophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-[[2-[[1-(4-aminophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-hydroxybenzoyl]amino]benzoic acid
InChI:
InChI=1S/C34H29N11O6/c1-17-29(32(48)44(42-17)22-8-3-19(35)4-9-22)40-38-27-14-7-21(15-26(27)34(50)51)37-31(47)25-13-12-24(46)16-28(25)39-41-30-18(2)43-45(33(30)49)23-10-5-20(36)6-11-23/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51)
InChI Key:
MKBSTXWFJZHRPL-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1)N1N=C(C(C1=O)N=Nc1cc(O)ccc1C(=O)Nc1ccc(c(c1)C(=O)O)N=NC1C(=NN(C1=O)c1ccc(cc1)N)C)C
EC Number:
284-813-8
Properties
Complexity:
1450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
687.23g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
687.677g/mol
Monoisotopic Mass:
687.23g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
253A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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