5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C30H28N6O18S6 — CID 136633394

About 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136633394) has the molecular formula C30H28N6O18S6 and a molecular weight of 952.98 g/mol. Its IUPAC name is 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136633394
• Molecular Formula: C30H28N6O18S6
• Molecular Weight: 952.98 g/mol
• Exact Mass: 951.98
• IUPAC Name: 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)C(CC)S(=O)(=O)C=C)ccc4S(=O)(=O)O)c(O)c3c2N)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C30H28N6O18S6/c1-4-20(56(41,42)6-3)30(38)32-16-7-10-21(57(43,44)45)19(13-16)34-36-28-24(60(52,53)54)12-15-11-23(59(49,50)51)27(26(31)25(15)29(28)37)35-33-18-9-8-17(55(39,40)5-2)14-22(18)58(46,47)48/h5-14,20,37H,2-4,31H2,1H3,(H,32,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b35-33+,36-34+
• InChIKey: KQMJXURBZXLGIA-LBYUQGKWSA-N
• XLogP: 4.14
• TPSA: 410.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.98
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136633394) is 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)C(CC)S(=O)(=O)C=C)ccc4S(=O)(=O)O)c(O)c3c2N)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is KQMJXURBZXLGIA-LBYUQGKWSA-N. The full InChI is InChI=1S/C30H28N6O18S6/c1-4-20(56(41,42)6-3)30(38)32-16-7-10-21(57(43,44)45)19(13-16)34-36-28-24(60(52,53)54)12-15-11-23(59(49,50)51)27(26(31)25(15)29(28)37)35-33-18-9-8-17(55(39,40)5-2)14-22(18)58(46,47)48/h5-14,20,37H,2-4,31H2,1H3,(H,32,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b35-33+,36-34+.

What are the key properties of 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 952.98 g/mol, XLogP of 4.14, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136633394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).