8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid

C34H24N4O14S4 — CID 135499365

IUPAC8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(/N=C/c2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1/C=C\c1ccc(/N=C/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O
InChIInChI=1S/C34H24N4O14S4/c39-33-21(13-29(55(47,48)49)25-3-1-11-35-31(25)33)17-37-23-9-7-19(27(15-23)53(41,42)43)5-6-20-8-10-24(16-28(20)54(44,45)46)38-18-22-14-30(56(50,51)52)26-4-2-12-36-32(26)34(22)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b6-5-,37-17+,38-18+
InChIKeyLSKHLQXLKJCJPW-JMLYECICSA-N
MW840.85 g/mol
LogP4.85
Rot. Bonds10

About 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid

8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid (PubChem CID 135499365) has the molecular formula C34H24N4O14S4 and a molecular weight of 840.85 g/mol. Its IUPAC name is 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
PubChem CID135499365
Molecular FormulaC34H24N4O14S4
Molecular Weight840.85 g/mol
Exact Mass840.02
IUPAC Name8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
SMILESO=S(=O)(O)c1cc(/N=C/c2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1/C=C\c1ccc(/N=C/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O
InChIInChI=1S/C34H24N4O14S4/c39-33-21(13-29(55(47,48)49)25-3-1-11-35-31(25)33)17-37-23-9-7-19(27(15-23)53(41,42)43)5-6-20-8-10-24(16-28(20)54(44,45)46)38-18-22-14-30(56(50,51)52)26-4-2-12-36-32(26)34(22)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b6-5-,37-17+,38-18+
InChIKeyLSKHLQXLKJCJPW-JMLYECICSA-N
XLogP4.85
TPSA308.44 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.85
LogP ≤ 54.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
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
CID 135788850
CID 135788850
8-hydroxy-7-[(2,3,4,5,6-pentafluorophenyl)diazenyl]quinoline-5-sulfonic acid
CID 135974849
5-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-1-sulfinate
CID 137142938
8-nitrosoquinoline-5-sulfonic acid
CID 121342160
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
CID 173241757
CID 173241757
8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
CID 136704038
copper;tetrakis(N-ethylethanamine);bis(8-hydroxy-5-sulfoquinoline-7-sulfonate)
CID 118855960
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium
CID 155420692

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid?
The IUPAC name of 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) is 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid.
What is the SMILES notation for 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid?
The canonical SMILES for 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid is O=S(=O)(O)c1cc(/N=C/c2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1/C=C\c1ccc(/N=C/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.
What is the InChIKey of 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid?
The InChIKey is LSKHLQXLKJCJPW-JMLYECICSA-N. The full InChI is InChI=1S/C34H24N4O14S4/c39-33-21(13-29(55(47,48)49)25-3-1-11-35-31(25)33)17-37-23-9-7-19(27(15-23)53(41,42)43)5-6-20-8-10-24(16-28(20)54(44,45)46)38-18-22-14-30(56(50,51)52)26-4-2-12-36-32(26)34(22)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b6-5-,37-17+,38-18+.
What are the key properties of 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid?
8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid has a molecular weight of 840.85 g/mol, XLogP of 4.85, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid is sourced from PubChem (CID 135499365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).