[4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate

C36H31N7O10S2 — CID 71601067

About [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate

[4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate (PubChem CID 71601067) has the molecular formula C36H31N7O10S2 and a molecular weight of 785.82 g/mol. Its IUPAC name is [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate
• PubChem CID: 71601067
• Molecular Formula: C36H31N7O10S2
• Molecular Weight: 785.82 g/mol
• Exact Mass: 785.16
• IUPAC Name: [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate
• SMILES: O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1
• InChI: InChI=1S/C36H31N7O10S2/c44-35-29-8-2-4-10-31(29)37-33(24-12-16-27(17-13-24)52-54(46,47)48)42(35)21-7-1-6-20-41-22-26(39-40-41)23-43-34(38-32-11-5-3-9-30(32)36(43)45)25-14-18-28(19-15-25)53-55(49,50)51/h2-5,8-19,22H,1,6-7,20-21,23H2,(H,46,47,48)(H,49,50,51)
• InChIKey: SUJSKPRKWODNFZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 227.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.82
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

The IUPAC name of [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate (CID 71601067) is [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate.

What is the SMILES notation for [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

The canonical SMILES for [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate is O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1.

What is the InChIKey of [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

The InChIKey is SUJSKPRKWODNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N7O10S2/c44-35-29-8-2-4-10-31(29)37-33(24-12-16-27(17-13-24)52-54(46,47)48)42(35)21-7-1-6-20-41-22-26(39-40-41)23-43-34(38-32-11-5-3-9-30(32)36(43)45)25-14-18-28(19-15-25)53-55(49,50)51/h2-5,8-19,22H,1,6-7,20-21,23H2,(H,46,47,48)(H,49,50,51).

What are the key properties of [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

[4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate has a molecular weight of 785.82 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 71601067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).