tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride

C33H25ClN10Na4O17S5 — CID 157059586

About tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride

tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride (PubChem CID 157059586) has the molecular formula C33H25ClN10Na4O17S5 and a molecular weight of 1121.36 g/mol. Its IUPAC name is tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride.

Molecular Properties

• Compound Name: tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride
• PubChem CID: 157059586
• Molecular Formula: C33H25ClN10Na4O17S5
• Molecular Weight: 1121.36 g/mol
• Exact Mass: 1119.93
• IUPAC Name: tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride
• SMILES: NC(=O)c1cc[n+](-c2nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)nc(Nc3ccc(S(=O)(=O)[O-])c(/N=N/c4c(N)c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])cc(O)c45)c3)n2)cc1.[Cl-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C33H28N10O17S5.ClH.4Na/c34-28-26(64(54,55)56)14-18-13-22(62(48,49)50)16-24(44)27(18)29(28)42-41-23-15-20(3-6-25(23)63(51,52)53)37-32-38-31(39-33(40-32)43-9-7-17(8-10-43)30(35)45)36-19-1-4-21(5-2-19)61(46,47)12-11-60-65(57,58)59;;;;;/h1-10,13-16,34H,11-12,35H2,(H7,36,37,38,39,40,45,48,49,50,51,52,53,54,55,56,57,58,59);1H;;;;/q;;4*+1/p-4/b42-41+
• InChIKey: YQSJDJNCINPBFO-MWUSWUHESA-J
• XLogP: -14.43
• TPSA: 452.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.36
LogP ≤ 5	-14.43
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride?

The IUPAC name of tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride (CID 157059586) is tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride.

What is the SMILES notation for tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride?

The canonical SMILES for tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride is NC(=O)c1cc[n+](-c2nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)nc(Nc3ccc(S(=O)(=O)[O-])c(/N=N/c4c(N)c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])cc(O)c45)c3)n2)cc1.[Cl-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride?

The InChIKey is YQSJDJNCINPBFO-MWUSWUHESA-J. The full InChI is InChI=1S/C33H28N10O17S5.ClH.4Na/c34-28-26(64(54,55)56)14-18-13-22(62(48,49)50)16-24(44)27(18)29(28)42-41-23-15-20(3-6-25(23)63(51,52)53)37-32-38-31(39-33(40-32)43-9-7-17(8-10-43)30(35)45)36-19-1-4-21(5-2-19)61(46,47)12-11-60-65(57,58)59;;;;;/h1-10,13-16,34H,11-12,35H2,(H7,36,37,38,39,40,45,48,49,50,51,52,53,54,55,56,57,58,59);1H;;;;/q;;4*+1/p-4/b42-41+;;;;;.

What are the key properties of tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride?

tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride has a molecular weight of 1121.36 g/mol, XLogP of -14.43, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride is sourced from PubChem (CID 157059586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).