trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate

C26H15ClF2N9Na3O12S4 — CID 135666581

About trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate

trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135666581) has the molecular formula C26H15ClF2N9Na3O12S4 and a molecular weight of 916.14 g/mol. Its IUPAC name is trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 135666581
• Molecular Formula: C26H15ClF2N9Na3O12S4
• Molecular Weight: 916.14 g/mol
• Exact Mass: 914.91
• IUPAC Name: trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: Nc1c(/N=N/c2ccc(S(N)(=O)=O)cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3cc(Nc4nc(F)nc(F)c4Cl)ccc3S(=O)(=O)[O-])c(O)c12.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H18ClF2N9O12S4.3Na/c27-19-24(28)33-26(29)34-25(19)32-12-3-6-15(52(42,43)44)14(9-12)36-38-22-17(54(48,49)50)8-10-7-16(53(45,46)47)21(20(30)18(10)23(22)39)37-35-11-1-4-13(5-2-11)51(31,40)41;;;/h1-9,39H,30H2,(H2,31,40,41)(H,32,33,34)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3/b37-35+,38-36+
• InChIKey: WAADIRALQLGNHV-BOXWNSCSSA-K
• XLogP: -5.20
• TPSA: 365.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	-5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate (CID 135666581) is trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate is Nc1c(/N=N/c2ccc(S(N)(=O)=O)cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3cc(Nc4nc(F)nc(F)c4Cl)ccc3S(=O)(=O)[O-])c(O)c12.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is WAADIRALQLGNHV-BOXWNSCSSA-K. The full InChI is InChI=1S/C26H18ClF2N9O12S4.3Na/c27-19-24(28)33-26(29)34-25(19)32-12-3-6-15(52(42,43)44)14(9-12)36-38-22-17(54(48,49)50)8-10-7-16(53(45,46)47)21(20(30)18(10)23(22)39)37-35-11-1-4-13(5-2-11)51(31,40)41;;;/h1-9,39H,30H2,(H2,31,40,41)(H,32,33,34)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3/b37-35+,38-36+;;;.

What are the key properties of trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate?

trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 916.14 g/mol, XLogP of -5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135666581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).