tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate

C27H15ClN8Na4O13S4 — CID 101196415

About tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate

tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate (PubChem CID 101196415) has the molecular formula C27H15ClN8Na4O13S4 and a molecular weight of 915.14 g/mol. Its IUPAC name is tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate.

Molecular Properties

• Compound Name: tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate
• PubChem CID: 101196415
• Molecular Formula: C27H15ClN8Na4O13S4
• Molecular Weight: 915.14 g/mol
• Exact Mass: 913.89
• IUPAC Name: tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate
• SMILES: CN(c1cccc(S(=O)(=O)[O-])c1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4cc3S(=O)(=O)[O-])c(N=C=O)c2)n1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H19ClN8O13S4.4Na/c1-36(16-3-2-4-17(10-16)50(38,39)40)27-32-25(28)31-26(33-27)30-15-5-6-20(21(9-15)29-13-37)34-35-22-12-19-14(8-24(22)53(47,48)49)7-18(51(41,42)43)11-23(19)52(44,45)46;;;;/h2-12H,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,30,31,32,33);;;;/q;4*+1/p-4/b35-34+
• InChIKey: FAHVEIBUZVDOEY-WPWJTNPYSA-J
• XLogP: -8.80
• TPSA: 336.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.14
LogP ≤ 5	-8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate (CID 101196415) is tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate.

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

The canonical SMILES for tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate is CN(c1cccc(S(=O)(=O)[O-])c1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4cc3S(=O)(=O)[O-])c(N=C=O)c2)n1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is FAHVEIBUZVDOEY-WPWJTNPYSA-J. The full InChI is InChI=1S/C27H19ClN8O13S4.4Na/c1-36(16-3-2-4-17(10-16)50(38,39)40)27-32-25(28)31-26(33-27)30-15-5-6-20(21(9-15)29-13-37)34-35-22-12-19-14(8-24(22)53(47,48)49)7-18(51(41,42)43)11-23(19)52(44,45)46;;;;/h2-12H,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,30,31,32,33);;;;/q;4*+1/p-4/b35-34+;;;;.

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

tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate has a molecular weight of 915.14 g/mol, XLogP of -8.80, 11 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;7-[[4-[[4-chloro-6-(N-methyl-3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate is sourced from PubChem (CID 101196415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).