CID 135788850

C32H24N6NaO14S4 — CID 135788850

IUPAC—
SMILESO=S(=O)(O)c1cc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1CCc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C32H24N6O14S4.Na/c39-31-23(15-27(55(47,48)49)21-3-1-11-33-29(21)31)37-35-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)36-38-24-16-28(56(50,51)52)22-4-2-12-34-30(22)32(24)40;/h1-4,7-16,39-40H,5-6H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);/b37-35+,38-36+;
InChIKeyCFONZIIFUXJZKS-DZPQVTRNSA-N
MW867.83 g/mol
LogP5.42
Rot. Bonds11

About CID 135788850

CID 135788850 (PubChem CID 135788850) has the molecular formula C32H24N6NaO14S4 and a molecular weight of 867.83 g/mol.

Molecular Properties

Compound NameCID 135788850
PubChem CID135788850
Molecular FormulaC32H24N6NaO14S4
Molecular Weight867.83 g/mol
Exact Mass867.01
IUPAC Name—
SMILESO=S(=O)(O)c1cc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1CCc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C32H24N6O14S4.Na/c39-31-23(15-27(55(47,48)49)21-3-1-11-33-29(21)31)37-35-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)36-38-24-16-28(56(50,51)52)22-4-2-12-34-30(22)32(24)40;/h1-4,7-16,39-40H,5-6H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);/b37-35+,38-36+;
InChIKeyCFONZIIFUXJZKS-DZPQVTRNSA-N
XLogP5.42
TPSA333.16 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500867.83
LogP ≤ 55.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-7-[(2,3,4,5,6-pentafluorophenyl)diazenyl]quinoline-5-sulfonic acid
CID 135974849
8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid
CID 135974886
8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
CID 136704038
5-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-1-sulfinate
CID 137142938
7-[(3,5-dichloro-2-pyridinyl)diazenyl]-8-hydroxyquinoline-5-sulfonic acid
CID 136823052
4-[(8-hydroxy-5-morpholin-4-ylsulfonylquinolin-7-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 136740263
CID 170841185
CID 170841185
8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
CID 135499365
CID 173241757
CID 173241757
N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide
CID 136740257
8-(3-hydroxypropyl)quinoline-5-sulfonic acid
CID 151309738
8-hydroxy-7-[(E)-[[(E)-4-[(2E)-2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]hydrazinyl]-4-oxobut-2-enoyl]hydrazinylidene]methyl]quinoline-5-sulfonic acid
CID 135484900

Frequently Asked Questions

What is the IUPAC name of CID 135788850?
The IUPAC name of CID 135788850 (CID 135788850) is not available.
What is the SMILES notation for CID 135788850?
The canonical SMILES for CID 135788850 is O=S(=O)(O)c1cc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1CCc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 135788850?
The InChIKey is CFONZIIFUXJZKS-DZPQVTRNSA-N. The full InChI is InChI=1S/C32H24N6O14S4.Na/c39-31-23(15-27(55(47,48)49)21-3-1-11-33-29(21)31)37-35-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)36-38-24-16-28(56(50,51)52)22-4-2-12-34-30(22)32(24)40;/h1-4,7-16,39-40H,5-6H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);/b37-35+,38-36+;.
What are the key properties of CID 135788850?
CID 135788850 has a molecular weight of 867.83 g/mol, XLogP of 5.42, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135788850 is sourced from PubChem (CID 135788850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).