Azo-Dye Hapten
Thuốc Gốc
Small Molecule
CTHH: C35H25N9O22S6
PTK: 1116.01
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H25N9O22S6
Phân tử khối
1116.01
Monoisotopic mass
1114.943837669
InChI
InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
InChI Key
InChIKey=PJONDRDKCIFXDA-CHQNLTHESA-N
IUPAC Name
5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-2-{[4-({5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-1,7-disulfonaphthalen-2-yl}amino)-1,3,5-triazin-2-yl]amino}naphthalene-1,7-disulfonic acid
Traditional IUPAC Name
azo-dye hapten
SMILES
OC1=CC=C(C=C1\N=N\C1=C(O)C2=CC=C(NC3=NC(NC4=C(C5=C(C=C4)C(O)=C(\N=N\C4=CC(=CC=C4O)S(O)(=O)=O)C(=C5)S(O)(=O)=O)S(O)(=O)=O)=NC=N3)C(=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Độ hòa tan
1.48e-01 g/l
logP
4.76
logS
-3.9
pKa (strongest acidic)
-3.7
pKa (Strongest Basic)
-6.5
PSA
519.31 Å2
Refractivity
252.58 m3·mol-1
Polarizability
100.61 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
31
H Bond Donor Count
12
Physiological Charge
-7
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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