disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate

C30H27N4Na2O8S2+ — CID 154701031

IUPACdisodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate
SMILESCCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]
InChIInChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-1/b6-5+,33-31+,34-32+;;
InChIKeyYQMJDPHTMKUEHG-RNVLWOMCSA-M
MW681.68 g/mol
LogP1.64
Rot. Bonds12

About disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate

disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate (PubChem CID 154701031) has the molecular formula C30H27N4Na2O8S2+ and a molecular weight of 681.68 g/mol. Its IUPAC name is disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate
PubChem CID154701031
Molecular FormulaC30H27N4Na2O8S2+
Molecular Weight681.68 g/mol
Exact Mass681.11
IUPAC Namedisodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate
SMILESCCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]
InChIInChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-1/b6-5+,33-31+,34-32+;;
InChIKeyYQMJDPHTMKUEHG-RNVLWOMCSA-M
XLogP1.64
TPSA179.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.68
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate (CID 154701031) is disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate is CCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate?
The InChIKey is YQMJDPHTMKUEHG-RNVLWOMCSA-M. The full InChI is InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-1/b6-5+,33-31+,34-32+;;.
What are the key properties of disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate?
disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate has a molecular weight of 681.68 g/mol, XLogP of 1.64, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 154701031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).