tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate

C27H13ClF2N6Na4O14S4 — CID 170845440

About tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate

tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate (PubChem CID 170845440) has the molecular formula C27H13ClF2N6Na4O14S4 and a molecular weight of 939.11 g/mol. Its IUPAC name is tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate
• PubChem CID: 170845440
• Molecular Formula: C27H13ClF2N6Na4O14S4
• Molecular Weight: 939.11 g/mol
• Exact Mass: 937.86
• IUPAC Name: tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate
• SMILES: O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])c([O-])c12)c1cccc(Nc2nc(F)nc(F)c2Cl)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H17ClF2N6O14S4.4Na/c28-21-24(29)33-27(30)34-25(21)31-13-3-1-2-11(6-13)26(38)32-17-10-15(52(42,43)44)7-12-8-19(54(48,49)50)22(23(37)20(12)17)36-35-16-9-14(51(39,40)41)4-5-18(16)53(45,46)47;;;;/h1-10,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4/b36-35+
• InChIKey: XKEOGYCKCCFQLK-UEVOHEPMSA-J
• XLogP: -8.98
• TPSA: 340.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.11
LogP ≤ 5	-8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate?

The IUPAC name of tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate (CID 170845440) is tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate.

What is the SMILES notation for tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate?

The canonical SMILES for tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate is O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])c([O-])c12)c1cccc(Nc2nc(F)nc(F)c2Cl)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate?

The InChIKey is XKEOGYCKCCFQLK-UEVOHEPMSA-J. The full InChI is InChI=1S/C27H17ClF2N6O14S4.4Na/c28-21-24(29)33-27(30)34-25(21)31-13-3-1-2-11(6-13)26(38)32-17-10-15(52(42,43)44)7-12-8-19(54(48,49)50)22(23(37)20(12)17)36-35-16-9-14(51(39,40)41)4-5-18(16)53(45,46)47;;;;/h1-10,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4/b36-35+;;;;.

What are the key properties of tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate?

tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate has a molecular weight of 939.11 g/mol, XLogP of -8.98, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate is sourced from PubChem (CID 170845440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).