tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate

C28H17Cl2N15Na4O13S4 — CID 57354672

About tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate

tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate (PubChem CID 57354672) has the molecular formula C28H17Cl2N15Na4O13S4 and a molecular weight of 1062.67 g/mol. Its IUPAC name is tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate
• PubChem CID: 57354672
• Molecular Formula: C28H17Cl2N15Na4O13S4
• Molecular Weight: 1062.67 g/mol
• Exact Mass: 1060.90
• IUPAC Name: tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate
• SMILES: Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(/N=N/c3c(S(=O)(=O)[O-])cc4c(c3N)C(=O)C(=NNc3cc(Nc5nc(N)nc(Cl)n5)ccc3S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C4)c2)n1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H21Cl2N15O13S4.4Na/c29-23-36-25(32)40-27(38-23)34-10-1-3-14(59(47,48)49)12(7-10)42-44-20-16(61(53,54)55)5-9-6-17(62(56,57)58)21(22(46)18(9)19(20)31)45-43-13-8-11(2-4-15(13)60(50,51)52)35-28-39-24(30)37-26(33)41-28;;;;/h1-8,43H,31H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,32,34,36,38,40)(H3,33,35,37,39,41);;;;/q;4*+1/p-4/b44-42+,45-21?
• InChIKey: NITBBYDXPKANIZ-VBGKBWLFSA-J
• XLogP: -10.71
• TPSA: 474.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.67
LogP ≤ 5	-10.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate?

The IUPAC name of tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate (CID 57354672) is tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate.

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

The canonical SMILES for tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate is Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)[O-])c(/N=N/c3c(S(=O)(=O)[O-])cc4c(c3N)C(=O)C(=NNc3cc(Nc5nc(N)nc(Cl)n5)ccc3S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C4)c2)n1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is NITBBYDXPKANIZ-VBGKBWLFSA-J. The full InChI is InChI=1S/C28H21Cl2N15O13S4.4Na/c29-23-36-25(32)40-27(38-23)34-10-1-3-14(59(47,48)49)12(7-10)42-44-20-16(61(53,54)55)5-9-6-17(62(56,57)58)21(22(46)18(9)19(20)31)45-43-13-8-11(2-4-15(13)60(50,51)52)35-28-39-24(30)37-26(33)41-28;;;;/h1-8,43H,31H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,32,34,36,38,40)(H3,33,35,37,39,41);;;;/q;4*+1/p-4/b44-42+,45-21?;;;;.

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

tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate has a molecular weight of 1062.67 g/mol, XLogP of -10.71, 12 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate is sourced from PubChem (CID 57354672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).