sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate

C26H5Cl8N2NaO7S — CID 170850297

IUPACsodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate
SMILESO=C1C(c2ccc3cc(S(=O)(=O)O)cc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3n2)=C([O-])c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+]
InChIInChI=1S/C26H6Cl8N2O7S.Na/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-2-1-5-3-6(44(41,42)43)4-8(22(5)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29;/h1-4,37H,(H,41,42,43);/q;+1/p-1
InChIKeyZQPISVIUSVOYNA-UHFFFAOYSA-M
MW796.01 g/mol
LogP4.94
Rot. Bonds3

About sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate

sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate (PubChem CID 170850297) has the molecular formula C26H5Cl8N2NaO7S and a molecular weight of 796.01 g/mol. Its IUPAC name is sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate.

Molecular Properties

Compound Namesodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate
PubChem CID170850297
Molecular FormulaC26H5Cl8N2NaO7S
Molecular Weight796.01 g/mol
Exact Mass791.72
IUPAC Namesodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate
SMILESO=C1C(c2ccc3cc(S(=O)(=O)O)cc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3n2)=C([O-])c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+]
InChIInChI=1S/C26H6Cl8N2O7S.Na/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-2-1-5-3-6(44(41,42)43)4-8(22(5)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29;/h1-4,37H,(H,41,42,43);/q;+1/p-1
InChIKeyZQPISVIUSVOYNA-UHFFFAOYSA-M
XLogP4.94
TPSA144.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.01
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate?
The IUPAC name of sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate (CID 170850297) is sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate.
What is the SMILES notation for sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate?
The canonical SMILES for sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate is O=C1C(c2ccc3cc(S(=O)(=O)O)cc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3n2)=C([O-])c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].
What is the InChIKey of sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate?
The InChIKey is ZQPISVIUSVOYNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H6Cl8N2O7S.Na/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-2-1-5-3-6(44(41,42)43)4-8(22(5)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29;/h1-4,37H,(H,41,42,43);/q;+1/p-1.
What are the key properties of sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate?
sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate has a molecular weight of 796.01 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5,6,7-tetrachloro-3-oxo-2-[6-sulfo-8-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)quinolin-2-yl]inden-1-olate is sourced from PubChem (CID 170850297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).