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

C28H23N5O18S5 — CID 3034865

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

5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 3034865) has the molecular formula C28H23N5O18S5 and a molecular weight of 877.84 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 3034865
• Molecular Formula: C28H23N5O18S5
• Molecular Weight: 877.84 g/mol
• Exact Mass: 876.96
• IUPAC Name: 5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5O)c(S(=O)(=O)O)cc4c3)c(O)c12
• InChI: InChI=1S/C28H23N5O18S5/c29-19-11-17(53(39,40)41)8-14-10-23(55(45,46)47)26(28(36)24(14)19)32-30-15-1-3-18-13(7-15)9-22(54(42,43)44)25(27(18)35)33-31-20-4-2-16(12-21(20)34)52(37,38)6-5-51-56(48,49)50/h1-4,7-12,34-36H,5-6,29H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b32-30+,33-31+
• InChIKey: PJNNTQNHAPWIMY-RRPBDJRISA-N
• XLogP: 3.86
• TPSA: 397.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.84
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	8
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-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid (CID 3034865) is 5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5O)c(S(=O)(=O)O)cc4c3)c(O)c12.

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

The InChIKey is PJNNTQNHAPWIMY-RRPBDJRISA-N. The full InChI is InChI=1S/C28H23N5O18S5/c29-19-11-17(53(39,40)41)8-14-10-23(55(45,46)47)26(28(36)24(14)19)32-30-15-1-3-18-13(7-15)9-22(54(42,43)44)25(27(18)35)33-31-20-4-2-16(12-21(20)34)52(37,38)6-5-51-56(48,49)50/h1-4,7-12,34-36H,5-6,29H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b32-30+,33-31+.

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

5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 877.84 g/mol, XLogP of 3.86, 12 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 3034865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).