5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane

C31H31FN8O20S5 — CID 161062148

About 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane

5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane (PubChem CID 161062148) has the molecular formula C31H31FN8O20S5 and a molecular weight of 1014.96 g/mol. Its IUPAC name is 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane.

Molecular Properties

• Compound Name: 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane
• PubChem CID: 161062148
• Molecular Formula: C31H31FN8O20S5
• Molecular Weight: 1014.96 g/mol
• Exact Mass: 1014.02
• IUPAC Name: 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane
• SMILES: C.Nc1c(/N=N/c2ccc(SOOCCS(=O)(O)(O)O)cc2)c(S(O)(O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4cc(F)c([N+](=O)[O-])cc4[N+](=O)[O-])ccc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C30H27FN8O20S5.CH4/c31-18-12-19(22(39(43)44)13-21(18)38(41)42)33-16-3-6-23(61(45,46)47)20(11-16)35-37-29-25(63(51,52)53)10-14-9-24(62(48,49)50)28(27(32)26(14)30(29)40)36-34-15-1-4-17(5-2-15)60-59-58-7-8-64(54,55,56)57;/h1-6,9-13,33,40,48-50H,7-8,32H2,(H,45,46,47)(H,51,52,53)(H3,54,55,56,57);1H4/b36-34+,37-35+
• InChIKey: UDNQMMQNXQVWSC-KTLQDXEESA-N
• XLogP: 8.56
• TPSA: 459.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1014.96
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane?

The IUPAC name of 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane (CID 161062148) is 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane.

What is the SMILES notation for 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane?

The canonical SMILES for 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane is C.Nc1c(/N=N/c2ccc(SOOCCS(=O)(O)(O)O)cc2)c(S(O)(O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4cc(F)c([N+](=O)[O-])cc4[N+](=O)[O-])ccc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane?

The InChIKey is UDNQMMQNXQVWSC-KTLQDXEESA-N. The full InChI is InChI=1S/C30H27FN8O20S5.CH4/c31-18-12-19(22(39(43)44)13-21(18)38(41)42)33-16-3-6-23(61(45,46)47)20(11-16)35-37-29-25(63(51,52)53)10-14-9-24(62(48,49)50)28(27(32)26(14)30(29)40)36-34-15-1-4-17(5-2-15)60-59-58-7-8-64(54,55,56)57;/h1-6,9-13,33,40,48-50H,7-8,32H2,(H,45,46,47)(H,51,52,53)(H3,54,55,56,57);1H4/b36-34+,37-35+;.

What are the key properties of 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane?

5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane has a molecular weight of 1014.96 g/mol, XLogP of 8.56, 17 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane is sourced from PubChem (CID 161062148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).