5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C17H11F3IN3O7S2 — CID 136502386

IUPAC5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(I)cc3C(F)(F)F)c(O)c12
InChIInChI=1S/C17H11F3IN3O7S2/c18-17(19,20)10-5-8(21)1-2-12(10)23-24-15-13(33(29,30)31)4-7-3-9(32(26,27)28)6-11(22)14(7)16(15)25/h1-6,25H,22H2,(H,26,27,28)(H,29,30,31)/b24-23+
InChIKeyKGEKCKNHQKQRPD-WCWDXBQESA-N
MW617.32 g/mol
LogP4.66
Rot. Bonds4

About 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136502386) has the molecular formula C17H11F3IN3O7S2 and a molecular weight of 617.32 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID136502386
Molecular FormulaC17H11F3IN3O7S2
Molecular Weight617.32 g/mol
Exact Mass616.90
IUPAC Name5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(I)cc3C(F)(F)F)c(O)c12
InChIInChI=1S/C17H11F3IN3O7S2/c18-17(19,20)10-5-8(21)1-2-12(10)23-24-15-13(33(29,30)31)4-7-3-9(32(26,27)28)6-11(22)14(7)16(15)25/h1-6,25H,22H2,(H,26,27,28)(H,29,30,31)/b24-23+
InChIKeyKGEKCKNHQKQRPD-WCWDXBQESA-N
XLogP4.66
TPSA179.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.32
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
CID 137180826
CID 137180826
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium
CID 136642543
tetrasodium;5-amino-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-6,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 170839245
4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid
CID 142193687
CID 170854290
CID 170854290
CID 137221822
CID 137221822
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136502386) is 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(I)cc3C(F)(F)F)c(O)c12.
What is the InChIKey of 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is KGEKCKNHQKQRPD-WCWDXBQESA-N. The full InChI is InChI=1S/C17H11F3IN3O7S2/c18-17(19,20)10-5-8(21)1-2-12(10)23-24-15-13(33(29,30)31)4-7-3-9(32(26,27)28)6-11(22)14(7)16(15)25/h1-6,25H,22H2,(H,26,27,28)(H,29,30,31)/b24-23+.
What are the key properties of 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 617.32 g/mol, XLogP of 4.66, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136502386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).