3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C31H27N7O9S2 — CID 163479138

IUPAC3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCOc1cc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c5c4O)cc3)c(C)c2)c(C)cc1N
InChIInChI=1S/C31H27N7O9S2/c1-16-10-21(35-37-25-15-27(47-3)23(32)11-17(25)2)8-9-24(16)36-33-19-4-6-20(7-5-19)34-38-30-28(49(44,45)46)13-18-12-22(48(41,42)43)14-26(39)29(18)31(30)40/h4-15,39-40H,32H2,1-3H3,(H,41,42,43)(H,44,45,46)/b36-33+,37-35+,38-34+
InChIKeyCDABDSNHMGOFLD-MIYISRMYSA-N
MW705.73 g/mol
LogP8.20
Rot. Bonds9

About 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 163479138) has the molecular formula C31H27N7O9S2 and a molecular weight of 705.73 g/mol. Its IUPAC name is 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
PubChem CID163479138
Molecular FormulaC31H27N7O9S2
Molecular Weight705.73 g/mol
Exact Mass705.13
IUPAC Name3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCOc1cc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c5c4O)cc3)c(C)c2)c(C)cc1N
InChIInChI=1S/C31H27N7O9S2/c1-16-10-21(35-37-25-15-27(47-3)23(32)11-17(25)2)8-9-24(16)36-33-19-4-6-20(7-5-19)34-38-30-28(49(44,45)46)13-18-12-22(48(41,42)43)14-26(39)29(18)31(30)40/h4-15,39-40H,32H2,1-3H3,(H,41,42,43)(H,44,45,46)/b36-33+,37-35+,38-34+
InChIKeyCDABDSNHMGOFLD-MIYISRMYSA-N
XLogP8.20
TPSA258.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.73
LogP ≤ 58.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
CID 137218003
CID 137218003
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
CID 137221871
CID 137221871
CID 156592425
CID 156592425
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
CID 170845335
CID 170845335
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 163479138) is 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is COc1cc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c5c4O)cc3)c(C)c2)c(C)cc1N.
What is the InChIKey of 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is CDABDSNHMGOFLD-MIYISRMYSA-N. The full InChI is InChI=1S/C31H27N7O9S2/c1-16-10-21(35-37-25-15-27(47-3)23(32)11-17(25)2)8-9-24(16)36-33-19-4-6-20(7-5-19)34-38-30-28(49(44,45)46)13-18-12-22(48(41,42)43)14-26(39)29(18)31(30)40/h4-15,39-40H,32H2,1-3H3,(H,41,42,43)(H,44,45,46)/b36-33+,37-35+,38-34+.
What are the key properties of 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 705.73 g/mol, XLogP of 8.20, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 163479138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).