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

C24H18N6O10S2 — CID 135484900

IUPAC8-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
SMILESO=C(/C=C/C(=O)N/N=C/c1cc(S(=O)(=O)O)c2cccnc2c1O)N/N=C/c1cc(S(=O)(=O)O)c2cccnc2c1O
InChIInChI=1S/C24H18N6O10S2/c31-19(29-27-11-13-9-17(41(35,36)37)15-3-1-7-25-21(15)23(13)33)5-6-20(32)30-28-12-14-10-18(42(38,39)40)16-4-2-8-26-22(16)24(14)34/h1-12,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40)/b6-5+,27-11+,28-12+
InChIKeyGTYAOSSCDIPTDN-DOOSIMJESA-N
MW614.57 g/mol
LogP0.84
Rot. Bonds8

About 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

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 (PubChem CID 135484900) has the molecular formula C24H18N6O10S2 and a molecular weight of 614.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID135484900
Molecular FormulaC24H18N6O10S2
Molecular Weight614.57 g/mol
Exact Mass614.05
IUPAC Name8-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
SMILESO=C(/C=C/C(=O)N/N=C/c1cc(S(=O)(=O)O)c2cccnc2c1O)N/N=C/c1cc(S(=O)(=O)O)c2cccnc2c1O
InChIInChI=1S/C24H18N6O10S2/c31-19(29-27-11-13-9-17(41(35,36)37)15-3-1-7-25-21(15)23(13)33)5-6-20(32)30-28-12-14-10-18(42(38,39)40)16-4-2-8-26-22(16)24(14)34/h1-12,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40)/b6-5+,27-11+,28-12+
InChIKeyGTYAOSSCDIPTDN-DOOSIMJESA-N
XLogP0.84
TPSA257.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
CID 5468227
3-bromo-N-[(Z)-(5-chloro-8-hydroxyquinolin-7-yl)methylideneamino]benzamide
CID 137172026
CID 173241757
CID 173241757
8-hydroxy-7-[(2,3,4,5,6-pentafluorophenyl)diazenyl]quinoline-5-sulfonic acid
CID 135974849
copper;tetrakis(N-ethylethanamine);bis(8-hydroxy-5-sulfoquinoline-7-sulfonate)
CID 118855960
N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]-3-nitrobenzamide
CID 137172037
CID 135788850
CID 135788850
3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide
CID 137172039
8-nitrosoquinoline-5-sulfonic acid
CID 121342160
8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
CID 136704038
7-[(3,5-dichloro-2-pyridinyl)diazenyl]-8-hydroxyquinoline-5-sulfonic acid
CID 136823052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(/C=C/C(=O)N/N=C/c1cc(S(=O)(=O)O)c2cccnc2c1O)N/N=C/c1cc(S(=O)(=O)O)c2cccnc2c1O.
What is the InChIKey of 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?
The InChIKey is GTYAOSSCDIPTDN-DOOSIMJESA-N. The full InChI is InChI=1S/C24H18N6O10S2/c31-19(29-27-11-13-9-17(41(35,36)37)15-3-1-7-25-21(15)23(13)33)5-6-20(32)30-28-12-14-10-18(42(38,39)40)16-4-2-8-26-22(16)24(14)34/h1-12,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40)/b6-5+,27-11+,28-12+.
What are the key properties of 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?
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 has a molecular weight of 614.57 g/mol, XLogP of 0.84, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135484900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).