tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate

C35H24ClN9Na4O15S5 — CID 165363680

About tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate

tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate (PubChem CID 165363680) has the molecular formula C35H24ClN9Na4O15S5 and a molecular weight of 1098.37 g/mol. Its IUPAC name is tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate
• PubChem CID: 165363680
• Molecular Formula: C35H24ClN9Na4O15S5
• Molecular Weight: 1098.37 g/mol
• Exact Mass: 1096.93
• IUPAC Name: tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate
• SMILES: C=CS(=O)(=O)c1cccc(N(CC)c2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)[O-])cc6)cc5S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc4c3S(=O)(=O)[O-])n2)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C35H28ClN9O15S5.4Na/c1-3-45(21-6-5-7-23(17-21)61(47,48)4-2)35-39-33(36)38-34(40-35)37-27-15-13-24-25(32(27)65(58,59)60)18-29(64(55,56)57)30(31(24)46)44-43-26-14-10-20(16-28(26)63(52,53)54)42-41-19-8-11-22(12-9-19)62(49,50)51;;;;/h4-18,46H,2-3H2,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,37,38,39,40);;;;/q;4*+1/p-4/b42-41+,44-43+
• InChIKey: QEBNPTJJNQYZMU-RRJCKIETSA-J
• XLogP: -6.33
• TPSA: 386.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.37
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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 tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate?

The IUPAC name of tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate (CID 165363680) is tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate.

What is the SMILES notation for tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate?

The canonical SMILES for tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate is C=CS(=O)(=O)c1cccc(N(CC)c2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)[O-])cc6)cc5S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc4c3S(=O)(=O)[O-])n2)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate?

The InChIKey is QEBNPTJJNQYZMU-RRJCKIETSA-J. The full InChI is InChI=1S/C35H28ClN9O15S5.4Na/c1-3-45(21-6-5-7-23(17-21)61(47,48)4-2)35-39-33(36)38-34(40-35)37-27-15-13-24-25(32(27)65(58,59)60)18-29(64(55,56)57)30(31(24)46)44-43-26-14-10-20(16-28(26)63(52,53)54)42-41-19-8-11-22(12-9-19)62(49,50)51;;;;/h4-18,46H,2-3H2,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,37,38,39,40);;;;/q;4*+1/p-4/b42-41+,44-43+;;;;.

What are the key properties of tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate?

tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate has a molecular weight of 1098.37 g/mol, XLogP of -6.33, 15 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonate is sourced from PubChem (CID 165363680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).