copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate

C20H7ClCuF2N5Na3O11S3 — CID 154734408

About copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate

copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate (PubChem CID 154734408) has the molecular formula C20H7ClCuF2N5Na3O11S3 and a molecular weight of 795.47 g/mol. Its IUPAC name is copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate.

Molecular Properties

• Compound Name: copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate
• PubChem CID: 154734408
• Molecular Formula: C20H7ClCuF2N5Na3O11S3
• Molecular Weight: 795.47 g/mol
• Exact Mass: 793.79
• IUPAC Name: copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c([O-])c(/N=N/c3cccc(Nc4nc(F)nc(F)c4Cl)c3[O-])c(S(=O)(=O)[O-])cc2c1.[Cu+2].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H12ClF2N5O11S3.Cu.3Na/c21-14-18(22)25-20(23)26-19(14)24-9-2-1-3-10(16(9)29)27-28-15-12(42(37,38)39)5-7-4-8(40(31,32)33)6-11(41(34,35)36)13(7)17(15)30;;;;/h1-6,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;+2;3*+1/p-5/b28-27+
• InChIKey: VRDYHROOWCMMHW-JSQOADTBSA-I
• XLogP: -7.41
• TPSA: 280.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.47
LogP ≤ 5	-7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate?

The IUPAC name of copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate (CID 154734408) is copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate.

What is the SMILES notation for copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate?

The canonical SMILES for copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c([O-])c(/N=N/c3cccc(Nc4nc(F)nc(F)c4Cl)c3[O-])c(S(=O)(=O)[O-])cc2c1.[Cu+2].[Na+].[Na+].[Na+].

What is the InChIKey of copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate?

The InChIKey is VRDYHROOWCMMHW-JSQOADTBSA-I. The full InChI is InChI=1S/C20H12ClF2N5O11S3.Cu.3Na/c21-14-18(22)25-20(23)26-19(14)24-9-2-1-3-10(16(9)29)27-28-15-12(42(37,38)39)5-7-4-8(40(31,32)33)6-11(41(34,35)36)13(7)17(15)30;;;;/h1-6,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;+2;3*+1/p-5/b28-27+;;;;.

What are the key properties of copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate?

copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate has a molecular weight of 795.47 g/mol, XLogP of -7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate is sourced from PubChem (CID 154734408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).