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

C35H29N7O10S2 — CID 71601065

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

[4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate (PubChem CID 71601065) has the molecular formula C35H29N7O10S2 and a molecular weight of 771.79 g/mol. Its IUPAC name is [4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate
• PubChem CID: 71601065
• Molecular Formula: C35H29N7O10S2
• Molecular Weight: 771.79 g/mol
• Exact Mass: 771.14
• IUPAC Name: [4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate
• SMILES: O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1
• InChI: InChI=1S/C35H29N7O10S2/c43-34-28-7-1-3-9-30(28)36-32(23-11-15-26(16-12-23)51-53(45,46)47)41(34)20-6-5-19-40-21-25(38-39-40)22-42-33(37-31-10-4-2-8-29(31)35(42)44)24-13-17-27(18-14-24)52-54(48,49)50/h1-4,7-18,21H,5-6,19-20,22H2,(H,45,46,47)(H,48,49,50)
• InChIKey: QDWGQASDBUMQEB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 227.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.79
LogP ≤ 5	3.92
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-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

The IUPAC name of [4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate (CID 71601065) is [4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate.

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

The canonical SMILES for [4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate is O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1.

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

The InChIKey is QDWGQASDBUMQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O10S2/c43-34-28-7-1-3-9-30(28)36-32(23-11-15-26(16-12-23)51-53(45,46)47)41(34)20-6-5-19-40-21-25(38-39-40)22-42-33(37-31-10-4-2-8-29(31)35(42)44)24-13-17-27(18-14-24)52-54(48,49)50/h1-4,7-18,21H,5-6,19-20,22H2,(H,45,46,47)(H,48,49,50).

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

[4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate has a molecular weight of 771.79 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 71601065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).