[4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate

C34H30N4O10S2 — CID 171345321

About [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate

[4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate (PubChem CID 171345321) has the molecular formula C34H30N4O10S2 and a molecular weight of 718.77 g/mol. Its IUPAC name is [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate
• PubChem CID: 171345321
• Molecular Formula: C34H30N4O10S2
• Molecular Weight: 718.77 g/mol
• Exact Mass: 718.14
• IUPAC Name: [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate
• SMILES: O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCCn1c(-c2ccc(OS(=O)(=O)O)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C34H30N4O10S2/c39-33-27-9-3-5-11-29(27)35-31(23-13-17-25(18-14-23)47-49(41,42)43)37(33)21-7-1-2-8-22-38-32(36-30-12-6-4-10-28(30)34(38)40)24-15-19-26(20-16-24)48-50(44,45)46/h3-6,9-20H,1-2,7-8,21-22H2,(H,41,42,43)(H,44,45,46)
• InChIKey: MJWSFMQQCFOHAB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 196.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

The IUPAC name of [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate (CID 171345321) is [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate.

What is the SMILES notation for [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

The canonical SMILES for [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate is O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCCn1c(-c2ccc(OS(=O)(=O)O)cc2)nc2ccccc2c1=O.

What is the InChIKey of [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

The InChIKey is MJWSFMQQCFOHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O10S2/c39-33-27-9-3-5-11-29(27)35-31(23-13-17-25(18-14-23)47-49(41,42)43)37(33)21-7-1-2-8-22-38-32(36-30-12-6-4-10-28(30)34(38)40)24-15-19-26(20-16-24)48-50(44,45)46/h3-6,9-20H,1-2,7-8,21-22H2,(H,41,42,43)(H,44,45,46).

What are the key properties of [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate?

[4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate has a molecular weight of 718.77 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 171345321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).