tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate)

C42H24Cl2F2K3N10Na3O18S6 — CID 90477583

About tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate)

tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate) (PubChem CID 90477583) has the molecular formula C42H24Cl2F2K3N10Na3O18S6 and a molecular weight of 1444.27 g/mol. Its IUPAC name is tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate).

Molecular Properties

• Compound Name: tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate)
• PubChem CID: 90477583
• Molecular Formula: C42H24Cl2F2K3N10Na3O18S6
• Molecular Weight: 1444.27 g/mol
• Exact Mass: 1441.75
• IUPAC Name: tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate)
• SMILES: Cc1nc(F)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)cc2)c1Cl.Cc1nc(F)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)cc2)c1Cl.[K+].[K+].[K+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C21H15ClFN5O9S3.3K.3Na/c2*1-10-19(22)20(26-21(23)24-10)25-11-2-4-12(5-3-11)27-28-13-6-15-16(17(7-13)39(32,33)34)8-14(38(29,30)31)9-18(15)40(35,36)37;;;;;;/h2*2-9H,1H3,(H,24,25,26)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;;;/q;;6*+1/p-6/b2*28-27+
• InChIKey: JLIALGCDXUYUOU-IKNCFTKNSA-H
• XLogP: -10.77
• TPSA: 468.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1444.27
LogP ≤ 5	-10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate)?

The IUPAC name of tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate) (CID 90477583) is tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate).

What is the SMILES notation for tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate)?

The canonical SMILES for tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate) is Cc1nc(F)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)cc2)c1Cl.Cc1nc(F)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3)cc2)c1Cl.[K+].[K+].[K+].[Na+].[Na+].[Na+].

What is the InChIKey of tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate)?

The InChIKey is JLIALGCDXUYUOU-IKNCFTKNSA-H. The full InChI is InChI=1S/2C21H15ClFN5O9S3.3K.3Na/c2*1-10-19(22)20(26-21(23)24-10)25-11-2-4-12(5-3-11)27-28-13-6-15-16(17(7-13)39(32,33)34)8-14(38(29,30)31)9-18(15)40(35,36)37;;;;;;/h2*2-9H,1H3,(H,24,25,26)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;;;/q;;6*+1/p-6/b2*28-27+;;;;;;.

What are the key properties of tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate)?

tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate) has a molecular weight of 1444.27 g/mol, XLogP of -10.77, 14 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tripotassium;trisodium;bis(7-[[4-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonate) is sourced from PubChem (CID 90477583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).