tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate

C42H26N10Na4O13S5 — CID 140609317

About tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate

tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate (PubChem CID 140609317) has the molecular formula C42H26N10Na4O13S5 and a molecular weight of 1131.02 g/mol. Its IUPAC name is tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate
• PubChem CID: 140609317
• Molecular Formula: C42H26N10Na4O13S5
• Molecular Weight: 1131.02 g/mol
• Exact Mass: 1129.99
• IUPAC Name: tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate
• SMILES: CC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)[O-])c4cccc(S(=O)(=O)[O-])c4c3)sc(/N=N/c3c(Nc4ccc(S(=O)(=O)[O-])cc4)nc(Nc4ccc(S(=O)(=O)[O-])cc4)c(C#N)c3C)c2C#N)cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C42H30N10O13S5.4Na/c1-22-33(20-43)39(46-26-10-14-29(15-11-26)67(54,55)56)48-40(47-27-12-16-30(17-13-27)68(57,58)59)38(22)50-51-41-34(21-44)37(24-6-8-25(9-7-24)45-23(2)53)42(66-41)52-49-28-18-32-31(36(19-28)70(63,64)65)4-3-5-35(32)69(60,61)62;;;;/h3-19H,1-2H3,(H,45,53)(H2,46,47,48)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;;/q;4*+1/p-4/b51-50+,52-49+
• InChIKey: JNJRJYDILBYDGM-PKAYVUFBSA-J
• XLogP: -4.08
• TPSA: 391.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.02
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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 tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate?

The IUPAC name of tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate (CID 140609317) is tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate.

What is the SMILES notation for tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate?

The canonical SMILES for tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate is CC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)[O-])c4cccc(S(=O)(=O)[O-])c4c3)sc(/N=N/c3c(Nc4ccc(S(=O)(=O)[O-])cc4)nc(Nc4ccc(S(=O)(=O)[O-])cc4)c(C#N)c3C)c2C#N)cc1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate?

The InChIKey is JNJRJYDILBYDGM-PKAYVUFBSA-J. The full InChI is InChI=1S/C42H30N10O13S5.4Na/c1-22-33(20-43)39(46-26-10-14-29(15-11-26)67(54,55)56)48-40(47-27-12-16-30(17-13-27)68(57,58)59)38(22)50-51-41-34(21-44)37(24-6-8-25(9-7-24)45-23(2)53)42(66-41)52-49-28-18-32-31(36(19-28)70(63,64)65)4-3-5-35(32)69(60,61)62;;;;/h3-19H,1-2H3,(H,45,53)(H2,46,47,48)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;;/q;4*+1/p-4/b51-50+,52-49+;;;;.

What are the key properties of tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate?

tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate has a molecular weight of 1131.02 g/mol, XLogP of -4.08, 14 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate is sourced from PubChem (CID 140609317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).