tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

C27H18ClN7Na4O15S5 — CID 101371149

About tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 101371149) has the molecular formula C27H18ClN7Na4O15S5 and a molecular weight of 968.22 g/mol. Its IUPAC name is tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 101371149
• Molecular Formula: C27H18ClN7Na4O15S5
• Molecular Weight: 968.22 g/mol
• Exact Mass: 966.87
• IUPAC Name: tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• SMILES: O=S(=O)([O-])OCCS(=O)(=O)c1cccc(/N=N/c2cc3c(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)[O-])c5)n4)cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H22ClN7O15S5.4Na/c28-25-31-26(29-16-3-1-6-19(11-16)52(38,39)40)33-27(32-25)30-22-13-20(53(41,42)43)9-15-10-24(54(44,45)46)23(14-21(15)22)35-34-17-4-2-5-18(12-17)51(36,37)8-7-50-55(47,48)49;;;;/h1-6,9-14H,7-8H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,29,30,31,32,33);;;;/q;4*+1/p-4/b35-34+
• InChIKey: HHGCFEGQTLPKIY-WPWJTNPYSA-J
• XLogP: -9.44
• TPSA: 359.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.22
LogP ≤ 5	-9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 101371149) is tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is O=S(=O)([O-])OCCS(=O)(=O)c1cccc(/N=N/c2cc3c(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)[O-])c5)n4)cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is HHGCFEGQTLPKIY-WPWJTNPYSA-J. The full InChI is InChI=1S/C27H22ClN7O15S5.4Na/c28-25-31-26(29-16-3-1-6-19(11-16)52(38,39)40)33-27(32-25)30-22-13-20(53(41,42)43)9-15-10-24(54(44,45)46)23(14-21(15)22)35-34-17-4-2-5-18(12-17)51(36,37)8-7-50-55(47,48)49;;;;/h1-6,9-14H,7-8H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,29,30,31,32,33);;;;/q;4*+1/p-4/b35-34+;;;;.

What are the key properties of tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 968.22 g/mol, XLogP of -9.44, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 101371149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).