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

C30H26N4Na2O8S2 — CID 17880

IUPACdisodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCCOc1ccc(/N=N/c2ccc(C=Cc3ccc(/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-2/b6-5?,33-31+,34-32+;;
InChIKeyYQMJDPHTMKUEHG-BHHUATOHSA-L
MW680.67 g/mol
LogP1.30
Rot. Bonds12

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

disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 17880) has the molecular formula C30H26N4Na2O8S2 and a molecular weight of 680.67 g/mol. Its IUPAC name is disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID17880
Molecular FormulaC30H26N4Na2O8S2
Molecular Weight680.67 g/mol
Exact Mass680.10
IUPAC Namedisodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCCOc1ccc(/N=N/c2ccc(C=Cc3ccc(/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-2/b6-5?,33-31+,34-32+;;
InChIKeyYQMJDPHTMKUEHG-BHHUATOHSA-L
XLogP1.30
TPSA182.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

4,4'-Bis((4-ethoxyphenyl)azo)stilbene-2,2'-disulphonic acid
CID 5473469
Chrysophenine
CID 6364585
C.I. Direct Yellow 12
CID 54603156
C.I. 24890
CID 135442944
benzenesulfonic acid, 2,2'-thiobis(5-((4-ethoxyphenyl)azo)-, disodium salt
CID 83398
Sodium 4,4'-bis(p-hydroxyphenylazo)-2,2'-vinylenedibenzenesulphonate
CID 18277
Direct yellow 4 free acid
CID 135418505
Benzenesulfonic acid, 3-(2-(4-(2-(4-ethoxyphenyl)diazenyl)-1-naphthalenyl)diazenyl)-, sodium salt (1:1)
CID 23688093
C.I. Direct Yellow 4
CID 18278
Direct yellow 12
CID 154701031
CID 156588401
CID 156588401
5-[(4-Ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 17881

Frequently Asked Questions

What is the IUPAC name of disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 17880) is disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is CCOc1ccc(/N=N/c2ccc(C=Cc3ccc(/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-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is YQMJDPHTMKUEHG-BHHUATOHSA-L. 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-2/b6-5?,33-31+,34-32+;;.
What are the key properties of disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 680.67 g/mol, XLogP of 1.30, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(4-ethoxyphenyl)diazenyl]-2-[2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 17880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).