pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate

C39H30N5Na5O24S5 — CID 171344272

IUPACpentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate
SMILESO=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cn(CCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H35N5O24S5.5Na/c45-35-34-32(19-27(65-70(50,51)52)20-33(34)63-36(37(35)68-73(59,60)61)24-12-15-30(66-71(53,54)55)31(18-24)67-72(56,57)58)62-22-25-21-43(42-41-25)16-6-2-1-3-7-17-44-38(40-29-9-5-4-8-28(29)39(44)46)23-10-13-26(14-11-23)64-69(47,48)49;;;;;/h4-5,8-15,18-21H,1-3,6-7,16-17,22H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;;/q;5*+1/p-5
InChIKeySVRZYYCDERWWJT-UHFFFAOYSA-I
MW1227.96 g/mol
LogP-13.13
Rot. Bonds23

About pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate

pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate (PubChem CID 171344272) has the molecular formula C39H30N5Na5O24S5 and a molecular weight of 1227.96 g/mol. Its IUPAC name is pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate.

Molecular Properties

Compound Namepentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate
PubChem CID171344272
Molecular FormulaC39H30N5Na5O24S5
Molecular Weight1227.96 g/mol
Exact Mass1226.94
IUPAC Namepentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate
SMILESO=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cn(CCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H35N5O24S5.5Na/c45-35-34-32(19-27(65-70(50,51)52)20-33(34)63-36(37(35)68-73(59,60)61)24-12-15-30(66-71(53,54)55)31(18-24)67-72(56,57)58)62-22-25-21-43(42-41-25)16-6-2-1-3-7-17-44-38(40-29-9-5-4-8-28(29)39(44)46)23-10-13-26(14-11-23)64-69(47,48)49;;;;;/h4-5,8-15,18-21H,1-3,6-7,16-17,22H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;;/q;5*+1/p-5
InChIKeySVRZYYCDERWWJT-UHFFFAOYSA-I
XLogP-13.13
TPSA437.19 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.96
LogP ≤ 5-13.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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'}

Analyze pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate?
The IUPAC name of pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate (CID 171344272) is pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate.
What is the SMILES notation for pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate?
The canonical SMILES for pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate is O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cn(CCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate?
The InChIKey is SVRZYYCDERWWJT-UHFFFAOYSA-I. The full InChI is InChI=1S/C39H35N5O24S5.5Na/c45-35-34-32(19-27(65-70(50,51)52)20-33(34)63-36(37(35)68-73(59,60)61)24-12-15-30(66-71(53,54)55)31(18-24)67-72(56,57)58)62-22-25-21-43(42-41-25)16-6-2-1-3-7-17-44-38(40-29-9-5-4-8-28(29)39(44)46)23-10-13-26(14-11-23)64-69(47,48)49;;;;;/h4-5,8-15,18-21H,1-3,6-7,16-17,22H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;;/q;5*+1/p-5.
What are the key properties of pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate?
pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate has a molecular weight of 1227.96 g/mol, XLogP of -13.13, 23 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;[4-[3-[7-[4-[[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxymethyl]triazol-1-yl]heptyl]-4-oxoquinazolin-2-yl]phenyl] sulfate is sourced from PubChem (CID 171344272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).