trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

C19H11ClN5Na3O10S3 — CID 59944354

About trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate (PubChem CID 59944354) has the molecular formula C19H11ClN5Na3O10S3 and a molecular weight of 669.95 g/mol. Its IUPAC name is trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
• PubChem CID: 59944354
• Molecular Formula: C19H11ClN5Na3O10S3
• Molecular Weight: 669.95 g/mol
• Exact Mass: 668.90
• IUPAC Name: trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
• SMILES: O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(Nc2nc(Cl)nc(Nc3ccc4c(O)cc(SOO[O-])cc4c3)n2)c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C19H14ClN5O10S3.3Na/c20-17-23-18(21-10-1-3-13-9(5-10)6-11(7-15(13)26)36-35-34-27)25-19(24-17)22-14-8-12(37(28,29)30)2-4-16(14)38(31,32)33;;;/h1-8,26-27H,(H,28,29,30)(H,31,32,33)(H2,21,22,23,24,25);;;/q;3*+1/p-3
• InChIKey: RRTNOJUDTBLJHM-UHFFFAOYSA-K
• XLogP: -7.08
• TPSA: 238.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.95
LogP ≤ 5	-7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The IUPAC name of trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate (CID 59944354) is trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate.

What is the SMILES notation for trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The canonical SMILES for trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate is O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(Nc2nc(Cl)nc(Nc3ccc4c(O)cc(SOO[O-])cc4c3)n2)c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The InChIKey is RRTNOJUDTBLJHM-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H14ClN5O10S3.3Na/c20-17-23-18(21-10-1-3-13-9(5-10)6-11(7-15(13)26)36-35-34-27)25-19(24-17)22-14-8-12(37(28,29)30)2-4-16(14)38(31,32)33;;;/h1-8,26-27H,(H,28,29,30)(H,31,32,33)(H2,21,22,23,24,25);;;/q;3*+1/p-3.

What are the key properties of trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate has a molecular weight of 669.95 g/mol, XLogP of -7.08, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate is sourced from PubChem (CID 59944354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).