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

C27H27N5O20S6 — CID 137129777

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

5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 137129777) has the molecular formula C27H27N5O20S6 and a molecular weight of 933.93 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 137129777
• Molecular Formula: C27H27N5O20S6
• Molecular Weight: 933.93 g/mol
• Exact Mass: 932.96
• IUPAC Name: 5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)c(N)c2c1O
• InChI: InChI=1S/C27H27N5O20S6/c1-50-20-6-5-18(54(36,37)10-8-52-58(47,48)49)14-19(20)30-32-26-22(56(41,42)43)12-15-11-21(55(38,39)40)25(24(28)23(15)27(26)33)31-29-16-3-2-4-17(13-16)53(34,35)9-7-51-57(44,45)46/h2-6,11-14,33H,7-10,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b31-29+,32-30+
• InChIKey: HSRLTSYQCIIUGH-JWTBXLROSA-N
• XLogP: 2.65
• TPSA: 409.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.93
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of 5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 137129777) is 5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)c(N)c2c1O.

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

The InChIKey is HSRLTSYQCIIUGH-JWTBXLROSA-N. The full InChI is InChI=1S/C27H27N5O20S6/c1-50-20-6-5-18(54(36,37)10-8-52-58(47,48)49)14-19(20)30-32-26-22(56(41,42)43)12-15-11-21(55(38,39)40)25(24(28)23(15)27(26)33)31-29-16-3-2-4-17(13-16)53(34,35)9-7-51-57(44,45)46/h2-6,11-14,33H,7-10,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b31-29+,32-30+.

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

5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 933.93 g/mol, XLogP of 2.65, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137129777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).