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104744-50-5

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Basic Information
CAS No.: 104744-50-5
Name: Basic Brown 4
Molecular Structure:
Molecular Structure of 104744-50-5 (Basic Brown 4)
Formula: C22H26N8O4
Molecular Weight: 466.49304
Synonyms: 1,3-Benzenediamine, 4,4-(1,3-phenylenebis(azo))bis-, diacetate;Bismark Brown R liquid;
PSA: 228.12000
LogP: 7.35280
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Specification

The IUPAC name of Basic Brown 4 is acetic acid; 4-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]benzene-1,3-diamine. With the CAS registry number 104744-50-5, it is also named as 1,3-Benzenediamine, 4,4'-(1,3-phenylenebis(azo))bis-, diacetate. In addition, its molecular formula is C22H26N8O4 and molecular weight is 466.49304.

The other characteristics of Basic Brown 4 can be summarized as: (1)H-Bond Donor: 6; (2)H-Bond Acceptor: 12; (3)Rotatable Bond Count: 4; (4)Tautomer Count: 78; (5)Exact Mass: 466.207701; (6)MonoIsotopic Mass: 466.207701; (7)Topological Polar Surface Area: 228; (8)Heavy Atom Count: 34; (9)Complexity: 485.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC(=O)O.CC(=O)O.C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N
(2)InChI: InChI=1S/C18H18N8.2C2H4O2/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22;2*1-2(3)4/h1-10H,19-22H2;2*1H3,(H,3,4)
(3)InChIKey: VNLHFBVWKXKWOS-UHFFFAOYSA-N