tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)

C38H20Cl2K3N12Na3O22S6 — CID 136633663

About tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)

tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate) (PubChem CID 136633663) has the molecular formula C38H20Cl2K3N12Na3O22S6 and a molecular weight of 1446.21 g/mol. Its IUPAC name is tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate).

Molecular Properties

• Compound Name: tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)
• PubChem CID: 136633663
• Molecular Formula: C38H20Cl2K3N12Na3O22S6
• Molecular Weight: 1446.21 g/mol
• Exact Mass: 1443.71
• IUPAC Name: tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)
• SMILES: O=c1nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4S(=O)(=O)[O-])c(O)c23)nc(Cl)[nH]1.O=c1nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4S(=O)(=O)[O-])c(O)c23)nc(Cl)[nH]1.[K+].[K+].[K+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C19H13ClN6O11S3.3K.3Na/c2*20-17-22-18(24-19(28)23-17)21-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(27)14(8)11)26-25-10-3-1-2-4-12(10)39(32,33)34;;;;;;/h2*1-7,27H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H2,21,22,23,24,28);;;;;;/q;;6*+1/p-6/b2*26-25+
• InChIKey: FEXHLWNQFPKVKD-PICKEQJCSA-H
• XLogP: -14.88
• TPSA: 574.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.21
LogP ≤ 5	-14.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)?

The IUPAC name of tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate) (CID 136633663) is tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate).

What is the SMILES notation for tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)?

The canonical SMILES for tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate) is O=c1nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4S(=O)(=O)[O-])c(O)c23)nc(Cl)[nH]1.O=c1nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4S(=O)(=O)[O-])c(O)c23)nc(Cl)[nH]1.[K+].[K+].[K+].[Na+].[Na+].[Na+].

What is the InChIKey of tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)?

The InChIKey is FEXHLWNQFPKVKD-PICKEQJCSA-H. The full InChI is InChI=1S/2C19H13ClN6O11S3.3K.3Na/c2*20-17-22-18(24-19(28)23-17)21-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(27)14(8)11)26-25-10-3-1-2-4-12(10)39(32,33)34;;;;;;/h2*1-7,27H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H2,21,22,23,24,28);;;;;;/q;;6*+1/p-6/b2*26-25+;;;;;;.

What are the key properties of tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate)?

tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate) has a molecular weight of 1446.21 g/mol, XLogP of -14.88, 14 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tripotassium;trisodium;bis(5-[(2-chloro-6-oxo-1H-1,3,5-triazin-4-yl)amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate) is sourced from PubChem (CID 136633663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).