6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate

C23H12N5O15S5-5 — CID 58716133

About 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate

6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate (PubChem CID 58716133) has the molecular formula C23H12N5O15S5-5 and a molecular weight of 758.70 g/mol. Its IUPAC name is 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
• PubChem CID: 58716133
• Molecular Formula: C23H12N5O15S5-5
• Molecular Weight: 758.70 g/mol
• Exact Mass: 757.90
• IUPAC Name: 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(Nc3nc(Nc4ccc5c(S(=O)(=O)[O-])cc(SOO[O-])cc5c4)nc(S(=O)(=O)[O-])n3)cc2c1
• InChI: InChI=1S/C23H17N5O15S5/c29-42-43-44-15-7-11-5-13(1-3-17(11)19(9-15)46(33,34)35)24-21-26-22(28-23(27-21)48(39,40)41)25-14-2-4-18-12(6-14)8-16(45(30,31)32)10-20(18)47(36,37)38/h1-10,29H,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H2,24,25,26,27,28)/p-5
• InChIKey: OXOYVKKSGGDMHW-UHFFFAOYSA-I
• XLogP: 0.51
• TPSA: 333.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.70
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

The IUPAC name of 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate (CID 58716133) is 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate.

What is the SMILES notation for 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

The canonical SMILES for 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(Nc3nc(Nc4ccc5c(S(=O)(=O)[O-])cc(SOO[O-])cc5c4)nc(S(=O)(=O)[O-])n3)cc2c1.

What is the InChIKey of 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

The InChIKey is OXOYVKKSGGDMHW-UHFFFAOYSA-I. The full InChI is InChI=1S/C23H17N5O15S5/c29-42-43-44-15-7-11-5-13(1-3-17(11)19(9-15)46(33,34)35)24-21-26-22(28-23(27-21)48(39,40)41)25-14-2-4-18-12(6-14)8-16(45(30,31)32)10-20(18)47(36,37)38/h1-10,29H,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H2,24,25,26,27,28)/p-5.

What are the key properties of 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate has a molecular weight of 758.70 g/mol, XLogP of 0.51, 11 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 58716133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).