trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate

C26H17ClN7Na3O10S3 — CID 135755743

About trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate

trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135755743) has the molecular formula C26H17ClN7Na3O10S3 and a molecular weight of 788.09 g/mol. Its IUPAC name is trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 135755743
• Molecular Formula: C26H17ClN7Na3O10S3
• Molecular Weight: 788.09 g/mol
• Exact Mass: 786.96
• IUPAC Name: trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: Cc1ccccc1Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4S(=O)(=O)[O-])c(O)c23)n1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H20ClN7O10S3.3Na/c1-13-6-2-3-7-16(13)28-25-30-24(27)31-26(32-25)29-18-12-15(45(36,37)38)10-14-11-20(47(42,43)44)22(23(35)21(14)18)34-33-17-8-4-5-9-19(17)46(39,40)41;;;/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32);;;/q;3*+1/p-3/b34-33+
• InChIKey: SOCUBVOLHILNRE-RCWDREBLSA-K
• XLogP: -4.68
• TPSA: 279.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.09
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate (CID 135755743) is trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate is Cc1ccccc1Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4S(=O)(=O)[O-])c(O)c23)n1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is SOCUBVOLHILNRE-RCWDREBLSA-K. The full InChI is InChI=1S/C26H20ClN7O10S3.3Na/c1-13-6-2-3-7-16(13)28-25-30-24(27)31-26(32-25)29-18-12-15(45(36,37)38)10-14-11-20(47(42,43)44)22(23(35)21(14)18)34-33-17-8-4-5-9-19(17)46(39,40)41;;;/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32);;;/q;3*+1/p-3/b34-33+;;;.

What are the key properties of trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate?

trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 788.09 g/mol, XLogP of -4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135755743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).