pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate

C38H23ClN11Na5O17S5 — CID 102374743

About pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate

pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate (PubChem CID 102374743) has the molecular formula C38H23ClN11Na5O17S5 and a molecular weight of 1216.40 g/mol. Its IUPAC name is pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
• PubChem CID: 102374743
• Molecular Formula: C38H23ClN11Na5O17S5
• Molecular Weight: 1216.40 g/mol
• Exact Mass: 1214.91
• IUPAC Name: pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)[O-])cc5)n4)ccc3c2[O-])c(S(=O)(=O)[O-])cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H28ClN11O17S5.5Na/c1-67-30-17-29(32(71(61,62)63)18-28(30)48-47-27-13-7-23(16-31(27)70(58,59)60)46-45-21-4-10-25(11-5-21)69(55,56)57)49-50-34-33(72(64,65)66)15-19-14-22(6-12-26(19)35(34)51)41-38-43-36(39)42-37(44-38)40-20-2-8-24(9-3-20)68(52,53)54;;;;;/h2-18,51H,1H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,40,41,42,43,44);;;;;/q;5*+1/p-5/b46-45+,48-47+,50-49+
• InChIKey: CNBYSHLPXRPHQV-HYPOLORBSA-I
• XLogP: -8.62
• TPSA: 452.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.40
LogP ≤ 5	-8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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 pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate?

The IUPAC name of pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate (CID 102374743) is pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)[O-])cc5)n4)ccc3c2[O-])c(S(=O)(=O)[O-])cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate?

The InChIKey is CNBYSHLPXRPHQV-HYPOLORBSA-I. The full InChI is InChI=1S/C38H28ClN11O17S5.5Na/c1-67-30-17-29(32(71(61,62)63)18-28(30)48-47-27-13-7-23(16-31(27)70(58,59)60)46-45-21-4-10-25(11-5-21)69(55,56)57)49-50-34-33(72(64,65)66)15-19-14-22(6-12-26(19)35(34)51)41-38-43-36(39)42-37(44-38)40-20-2-8-24(9-3-20)68(52,53)54;;;;;/h2-18,51H,1H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,40,41,42,43,44);;;;;/q;5*+1/p-5/b46-45+,48-47+,50-49+;;;;;.

What are the key properties of pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate?

pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate has a molecular weight of 1216.40 g/mol, XLogP of -8.62, 16 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 102374743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).