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

C34H25Cl2N10Na4O16S5+ — CID 139596767

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

tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 139596767) has the molecular formula C34H25Cl2N10Na4O16S5+ and a molecular weight of 1152.83 g/mol. Its IUPAC name is tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 139596767
• Molecular Formula: C34H25Cl2N10Na4O16S5+
• Molecular Weight: 1152.83 g/mol
• Exact Mass: 1150.90
• IUPAC Name: tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• SMILES: Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)[O-])c(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6S(=O)(=O)CCOS(=O)(=O)O)c(N)c5c4O)c3)n2)cc1Cl.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H28Cl2N10O16S5.4Na/c1-16-6-7-18(14-20(16)35)38-33-40-32(36)41-34(42-33)39-19-8-9-24(64(50,51)52)22(15-19)44-46-30-26(66(56,57)58)13-17-12-25(65(53,54)55)29(28(37)27(17)31(30)47)45-43-21-4-2-3-5-23(21)63(48,49)11-10-62-67(59,60)61;;;;/h2-9,12-15,47H,10-11,37H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,38,39,40,41,42);;;;/q;4*+1/p-3/b45-43+,46-44+
• InChIKey: QIOZADQXFJCGOU-APIJOZFNSA-K
• XLogP: -6.43
• TPSA: 427.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.83
LogP ≤ 5	-6.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 139596767) is tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

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

The canonical SMILES for tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)[O-])c(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6S(=O)(=O)CCOS(=O)(=O)O)c(N)c5c4O)c3)n2)cc1Cl.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is QIOZADQXFJCGOU-APIJOZFNSA-K. The full InChI is InChI=1S/C34H28Cl2N10O16S5.4Na/c1-16-6-7-18(14-20(16)35)38-33-40-32(36)41-34(42-33)39-19-8-9-24(64(50,51)52)22(15-19)44-46-30-26(66(56,57)58)13-17-12-25(65(53,54)55)29(28(37)27(17)31(30)47)45-43-21-4-2-3-5-23(21)63(48,49)11-10-62-67(59,60)61;;;;/h2-9,12-15,47H,10-11,37H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,38,39,40,41,42);;;;/q;4*+1/p-3/b45-43+,46-44+;;;;.

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

tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 1152.83 g/mol, XLogP of -6.43, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 139596767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).