5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C18H21N3O13S4 — CID 135977878

About 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135977878) has the molecular formula C18H21N3O13S4 and a molecular weight of 615.64 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 135977878
• Molecular Formula: C18H21N3O13S4
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.00
• IUPAC Name: 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(O)(O)O)cc2)c(S(O)(O)O)cc2cc(S(=O)(=O)O)cc(O)c12
• InChI: InChI=1S/C18H21N3O13S4/c19-17-16-10(7-13(9-14(16)22)36(25,26)27)8-15(37(28,29)30)18(17)21-20-11-1-3-12(4-2-11)35(23,24)6-5-34-38(31,32)33/h1-4,7-9,22,28-33H,5-6,19H2,(H,25,26,27)/b21-20+
• InChIKey: SRBUTULRVONUPU-QZQOTICOSA-N
• XLogP: 4.30
• TPSA: 290.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 135977878) is 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(O)(O)O)cc2)c(S(O)(O)O)cc2cc(S(=O)(=O)O)cc(O)c12.

What is the InChIKey of 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is SRBUTULRVONUPU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H21N3O13S4/c19-17-16-10(7-13(9-14(16)22)36(25,26)27)8-15(37(28,29)30)18(17)21-20-11-1-3-12(4-2-11)35(23,24)6-5-34-38(31,32)33/h1-4,7-9,22,28-33H,5-6,19H2,(H,25,26,27)/b21-20+.

What are the key properties of 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 615.64 g/mol, XLogP of 4.30, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135977878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).