4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C26H25N5O22S7 — CID 137274565

About 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 137274565) has the molecular formula C26H25N5O22S7 and a molecular weight of 983.97 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 137274565
• Molecular Formula: C26H25N5O22S7
• Molecular Weight: 983.97 g/mol
• Exact Mass: 982.90
• IUPAC Name: 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C26H25N5O22S7/c27-23-22-14(10-20(57(40,41)42)24(23)30-28-15-2-1-3-16(12-15)54(33,34)8-6-52-59(46,47)48)11-21(58(43,44)45)25(26(22)32)31-29-18-5-4-17(13-19(18)56(37,38)39)55(35,36)9-7-53-60(49,50)51/h1-5,10-13,32H,6-9,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b30-28+,31-29+
• InChIKey: WFYRHEXADZEBQU-FUEWEDNTSA-N
• XLogP: 1.88
• TPSA: 454.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.97
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 137274565) is 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is WFYRHEXADZEBQU-FUEWEDNTSA-N. The full InChI is InChI=1S/C26H25N5O22S7/c27-23-22-14(10-20(57(40,41)42)24(23)30-28-15-2-1-3-16(12-15)54(33,34)8-6-52-59(46,47)48)11-21(58(43,44)45)25(26(22)32)31-29-18-5-4-17(13-19(18)56(37,38)39)55(35,36)9-7-53-60(49,50)51/h1-5,10-13,32H,6-9,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b30-28+,31-29+.

What are the key properties of 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 983.97 g/mol, XLogP of 1.88, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137274565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).