6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

C34H24N4O14S4 — CID 135499323

IUPAC6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccc(/C=C\c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)ccc56)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)ccc2c1
InChIInChI=1S/C34H24N4O14S4/c39-29-13-5-21-15-25(53(41,42)43)9-11-27(21)33(29)37-35-23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)36-38-34-28-12-10-26(54(44,45)46)16-22(28)6-14-30(34)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b2-1-,37-35+,38-36+
InChIKeyMKJGBWBLVSOKBL-RQOLWMCHSA-N
MW840.85 g/mol
LogP7.39
Rot. Bonds10

About 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135499323) has the molecular formula C34H24N4O14S4 and a molecular weight of 840.85 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID135499323
Molecular FormulaC34H24N4O14S4
Molecular Weight840.85 g/mol
Exact Mass840.02
IUPAC Name6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccc(/C=C\c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)ccc56)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)ccc2c1
InChIInChI=1S/C34H24N4O14S4/c39-29-13-5-21-15-25(53(41,42)43)9-11-27(21)33(29)37-35-23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)36-38-34-28-12-10-26(54(44,45)46)16-22(28)6-14-30(34)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b2-1-,37-35+,38-36+
InChIKeyMKJGBWBLVSOKBL-RQOLWMCHSA-N
XLogP7.39
TPSA307.38 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500840.85
LogP ≤ 57.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
CID 137221884
CID 137221884
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
CID 170850429
CID 170850429
CID 137221760
CID 137221760
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (CID 135499323) is 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2c(/N=N/c3ccc(/C=C\c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O)ccc56)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)ccc2c1.
What is the InChIKey of 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is MKJGBWBLVSOKBL-RQOLWMCHSA-N. The full InChI is InChI=1S/C34H24N4O14S4/c39-29-13-5-21-15-25(53(41,42)43)9-11-27(21)33(29)37-35-23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)36-38-34-28-12-10-26(54(44,45)46)16-22(28)6-14-30(34)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b2-1-,37-35+,38-36+.
What are the key properties of 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 840.85 g/mol, XLogP of 7.39, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135499323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).