2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid

C26H19F2N9O12S4 — CID 21028627

About 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid

2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 21028627) has the molecular formula C26H19F2N9O12S4 and a molecular weight of 815.75 g/mol. Its IUPAC name is 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 21028627
• Molecular Formula: C26H19F2N9O12S4
• Molecular Weight: 815.75 g/mol
• Exact Mass: 815.00
• IUPAC Name: 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: Nc1c(/N=N/c2cc(Nc3cc(F)nc(F)n3)ccc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
• InChI: InChI=1S/C26H19F2N9O12S4/c27-20-10-21(33-26(28)32-20)31-11-4-7-18(51(41,42)43)15(8-11)35-36-16-9-19(52(44,45)46)23(30)24(22(16)29)37-34-14-6-5-12-13(25(14)53(47,48)49)2-1-3-17(12)50(38,39)40/h1-10H,29-30H2,(H,31,32,33)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b36-35+,37-34+
• InChIKey: CLFZKFWWHZZSSS-IALZAULJSA-N
• XLogP: 4.63
• TPSA: 356.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.75
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 21028627) is 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid is Nc1c(/N=N/c2cc(Nc3cc(F)nc(F)n3)ccc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O.

What is the InChIKey of 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is CLFZKFWWHZZSSS-IALZAULJSA-N. The full InChI is InChI=1S/C26H19F2N9O12S4/c27-20-10-21(33-26(28)32-20)31-11-4-7-18(51(41,42)43)15(8-11)35-36-16-9-19(52(44,45)46)23(30)24(22(16)29)37-34-14-6-5-12-13(25(14)53(47,48)49)2-1-3-17(12)50(38,39)40/h1-10H,29-30H2,(H,31,32,33)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b36-35+,37-34+.

What are the key properties of 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid?

2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 815.75 g/mol, XLogP of 4.63, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 21028627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).