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

C36H32N6O10S2 — CID 90143276

IUPAC[4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate
SMILESO=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCn1[nH]cc1Cn1c(-c2ccc(OS(=O)(=O)O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C36H32N6O10S2/c43-35-29-8-2-4-10-31(29)38-33(24-12-16-27(17-13-24)51-53(45,46)47)40(35)20-6-1-7-21-42-26(22-37-42)23-41-34(39-32-11-5-3-9-30(32)36(41)44)25-14-18-28(19-15-25)52-54(48,49)50/h2-5,8-19,22,37H,1,6-7,20-21,23H2,(H,45,46,47)(H,48,49,50)
InChIKeyHOUPRYGXWWKUSE-UHFFFAOYSA-N
MW772.82 g/mol
LogP4.85
Rot. Bonds14

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

[4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate (PubChem CID 90143276) has the molecular formula C36H32N6O10S2 and a molecular weight of 772.82 g/mol. Its IUPAC name is [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate
PubChem CID90143276
Molecular FormulaC36H32N6O10S2
Molecular Weight772.82 g/mol
Exact Mass772.16
IUPAC Name[4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate
SMILESO=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCn1[nH]cc1Cn1c(-c2ccc(OS(=O)(=O)O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C36H32N6O10S2/c43-35-29-8-2-4-10-31(29)38-33(24-12-16-27(17-13-24)51-53(45,46)47)40(35)20-6-1-7-21-42-26(22-37-42)23-41-34(39-32-11-5-3-9-30(32)36(41)44)25-14-18-28(19-15-25)52-54(48,49)50/h2-5,8-19,22,37H,1,6-7,20-21,23H2,(H,45,46,47)(H,48,49,50)
InChIKeyHOUPRYGXWWKUSE-UHFFFAOYSA-N
XLogP4.85
TPSA217.70 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate (CID 90143276) is [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate is O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCn1[nH]cc1Cn1c(-c2ccc(OS(=O)(=O)O)cc2)nc2ccccc2c1=O.
What is the InChIKey of [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate?
The InChIKey is HOUPRYGXWWKUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O10S2/c43-35-29-8-2-4-10-31(29)38-33(24-12-16-27(17-13-24)51-53(45,46)47)40(35)20-6-1-7-21-42-26(22-37-42)23-41-34(39-32-11-5-3-9-30(32)36(41)44)25-14-18-28(19-15-25)52-54(48,49)50/h2-5,8-19,22,37H,1,6-7,20-21,23H2,(H,45,46,47)(H,48,49,50).
What are the key properties of [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate?
[4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate has a molecular weight of 772.82 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 90143276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).