disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

C17H13Cl2N7Na2O9S3 — CID 59836755

About disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (PubChem CID 59836755) has the molecular formula C17H13Cl2N7Na2O9S3 and a molecular weight of 672.42 g/mol. Its IUPAC name is disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• PubChem CID: 59836755
• Molecular Formula: C17H13Cl2N7Na2O9S3
• Molecular Weight: 672.42 g/mol
• Exact Mass: 670.91
• IUPAC Name: disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
• SMILES: Nc1cc(Nc2nc(Cl)nc(Cl)n2)c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2)cc1S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C17H15Cl2N7O9S3.2Na/c18-15-22-16(19)24-17(23-15)21-12-7-11(20)14(38(30,31)32)8-13(12)26-25-9-1-3-10(4-2-9)37(28,29)6-5-33-36-35-34-27;;/h1-4,7-8,27H,5-6,20H2,(H,30,31,32)(H,21,22,23,24);;/q;2*+1/p-2/b26-25+
• InChIKey: QKQPSPDIGUAUGI-LHPVOXLHSA-L
• XLogP: -3.59
• TPSA: 243.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.42
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The IUPAC name of disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (CID 59836755) is disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is Nc1cc(Nc2nc(Cl)nc(Cl)n2)c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2)cc1S(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

The InChIKey is QKQPSPDIGUAUGI-LHPVOXLHSA-L. The full InChI is InChI=1S/C17H15Cl2N7O9S3.2Na/c18-15-22-16(19)24-17(23-15)21-12-7-11(20)14(38(30,31)32)8-13(12)26-25-9-1-3-10(4-2-9)37(28,29)6-5-33-36-35-34-27;;/h1-4,7-8,27H,5-6,20H2,(H,30,31,32)(H,21,22,23,24);;/q;2*+1/p-2/b26-25+;;.

What are the key properties of disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?

disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 672.42 g/mol, XLogP of -3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 59836755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).