azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C26H23N5O10S2 — CID 135422264

IUPACazane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESN.O=S(=O)(O)c1cc(/N=N/c2ccc(O)c(O)c2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)c(O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C26H20N4O10S2.H3N/c31-21-9-7-17(11-23(21)33)27-29-19-5-3-15(25(13-19)41(35,36)37)1-2-16-4-6-20(14-26(16)42(38,39)40)30-28-18-8-10-22(32)24(34)12-18;/h1-14,31-34H,(H,35,36,37)(H,38,39,40);1H3/b2-1+,29-27+,30-28+;
InChIKeyNGBHBUBEKZMHCH-MDHXDFCHSA-N
MW629.63 g/mol
LogP6.17
Rot. Bonds8

About azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 135422264) has the molecular formula C26H23N5O10S2 and a molecular weight of 629.63 g/mol. Its IUPAC name is azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Nameazane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID135422264
Molecular FormulaC26H23N5O10S2
Molecular Weight629.63 g/mol
Exact Mass629.09
IUPAC Nameazane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESN.O=S(=O)(O)c1cc(/N=N/c2ccc(O)c(O)c2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)c(O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C26H20N4O10S2.H3N/c31-21-9-7-17(11-23(21)33)27-29-19-5-3-15(25(13-19)41(35,36)37)1-2-16-4-6-20(14-26(16)42(38,39)40)30-28-18-8-10-22(32)24(34)12-18;/h1-14,31-34H,(H,35,36,37)(H,38,39,40);1H3/b2-1+,29-27+,30-28+;
InChIKeyNGBHBUBEKZMHCH-MDHXDFCHSA-N
XLogP6.17
TPSA274.10 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 56.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 135422264) is azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is N.O=S(=O)(O)c1cc(/N=N/c2ccc(O)c(O)c2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)c(O)c2)cc1S(=O)(=O)O.
What is the InChIKey of azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is NGBHBUBEKZMHCH-MDHXDFCHSA-N. The full InChI is InChI=1S/C26H20N4O10S2.H3N/c31-21-9-7-17(11-23(21)33)27-29-19-5-3-15(25(13-19)41(35,36)37)1-2-16-4-6-20(14-26(16)42(38,39)40)30-28-18-8-10-22(32)24(34)12-18;/h1-14,31-34H,(H,35,36,37)(H,38,39,40);1H3/b2-1+,29-27+,30-28+;.
What are the key properties of azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 629.63 g/mol, XLogP of 6.17, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 135422264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).