disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate

C40H37N7Na2O10S2 — CID 155534479

IUPACdisodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate
SMILESO=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]
InChIInChI=1S/C40H39N7O10S2.2Na/c48-39-33-12-6-8-14-35(33)41-37(28-16-20-31(21-17-28)56-58(50,51)52)46(39)25-11-5-3-1-2-4-10-24-45-26-30(43-44-45)27-47-38(42-36-15-9-7-13-34(36)40(47)49)29-18-22-32(23-19-29)57-59(53,54)55;;/h6-9,12-23,26H,1-5,10-11,24-25,27H2,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2
InChIKeyYBLXAPIGGCKBBZ-UHFFFAOYSA-L
MW885.89 g/mol
LogP-0.80
Rot. Bonds18

About disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate

disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate (PubChem CID 155534479) has the molecular formula C40H37N7Na2O10S2 and a molecular weight of 885.89 g/mol. Its IUPAC name is disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate.

Molecular Properties

Compound Namedisodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate
PubChem CID155534479
Molecular FormulaC40H37N7Na2O10S2
Molecular Weight885.89 g/mol
Exact Mass885.18
IUPAC Namedisodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate
SMILESO=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]
InChIInChI=1S/C40H39N7O10S2.2Na/c48-39-33-12-6-8-14-35(33)41-37(28-16-20-31(21-17-28)56-58(50,51)52)46(39)25-11-5-3-1-2-4-10-24-45-26-30(43-44-45)27-47-38(42-36-15-9-7-13-34(36)40(47)49)29-18-22-32(23-19-29)57-59(53,54)55;;/h6-9,12-23,26H,1-5,10-11,24-25,27H2,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2
InChIKeyYBLXAPIGGCKBBZ-UHFFFAOYSA-L
XLogP-0.80
TPSA233.35 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.89
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate?
The IUPAC name of disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate (CID 155534479) is disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate.
What is the SMILES notation for disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate?
The canonical SMILES for disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate is O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+].
What is the InChIKey of disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate?
The InChIKey is YBLXAPIGGCKBBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H39N7O10S2.2Na/c48-39-33-12-6-8-14-35(33)41-37(28-16-20-31(21-17-28)56-58(50,51)52)46(39)25-11-5-3-1-2-4-10-24-45-26-30(43-44-45)27-47-38(42-36-15-9-7-13-34(36)40(47)49)29-18-22-32(23-19-29)57-59(53,54)55;;/h6-9,12-23,26H,1-5,10-11,24-25,27H2,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2.
What are the key properties of disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate?
disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate has a molecular weight of 885.89 g/mol, XLogP of -0.80, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-[4-oxo-3-[9-[4-[[4-oxo-2-(4-sulfonatooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]nonyl]quinazolin-2-yl]phenyl] sulfate is sourced from PubChem (CID 155534479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).