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

C29H23ClN8Na4O16S5 — CID 102274108

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

tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate (PubChem CID 102274108) has the molecular formula C29H23ClN8Na4O16S5 and a molecular weight of 1027.29 g/mol. Its IUPAC name is tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate.

Molecular Properties

• Compound Name: tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate
• PubChem CID: 102274108
• Molecular Formula: C29H23ClN8Na4O16S5
• Molecular Weight: 1027.29 g/mol
• Exact Mass: 1025.91
• IUPAC Name: tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate
• SMILES: COCNc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)n2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C29H27ClN8O16S5.4Na/c1-53-15-31-24-11-17(33-29-35-27(30)34-28(36-29)32-16-2-5-19(6-3-16)55(39,40)9-8-54-59(50,51)52)4-7-23(24)38-37-18-10-21-22(25(12-18)57(44,45)46)13-20(56(41,42)43)14-26(21)58(47,48)49;;;;/h2-7,10-14,31H,8-9,15H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,32,33,34,35,36);;;;/q;4*+1/p-4/b38-37+
• InChIKey: USUYSKOVBQSKJH-SAZRNXKXSA-J
• XLogP: -9.42
• TPSA: 380.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.29
LogP ≤ 5	-9.42
H-Bond Donors ≤ 5	3
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': 'het-C-het_not_in_ring', '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;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate?

The IUPAC name of tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate (CID 102274108) is tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate.

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

The canonical SMILES for tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate is COCNc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)n2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is USUYSKOVBQSKJH-SAZRNXKXSA-J. The full InChI is InChI=1S/C29H27ClN8O16S5.4Na/c1-53-15-31-24-11-17(33-29-35-27(30)34-28(36-29)32-16-2-5-19(6-3-16)55(39,40)9-8-54-59(50,51)52)4-7-23(24)38-37-18-10-21-22(25(12-18)57(44,45)46)13-20(56(41,42)43)14-26(21)58(47,48)49;;;;/h2-7,10-14,31H,8-9,15H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,32,33,34,35,36);;;;/q;4*+1/p-4/b38-37+;;;;.

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

tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate has a molecular weight of 1027.29 g/mol, XLogP of -9.42, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate is sourced from PubChem (CID 102274108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).