disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C32H30N4Na2O10S2 — CID 74934511

IUPACdisodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2ccc(OCCCO)cc2)ccc1C=Cc1ccc(/N=N/c2ccc(OCCCO)cc2)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C32H32N4O10S2.2Na/c37-17-1-19-45-29-13-9-25(10-14-29)33-35-27-7-5-23(31(21-27)47(39,40)41)3-4-24-6-8-28(22-32(24)48(42,43)44)36-34-26-11-15-30(16-12-26)46-20-2-18-38;;/h3-16,21-22,37-38H,1-2,17-20H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b4-3?,35-33+,36-34+;;
InChIKeyHWIRBZWGANSCGK-FQQNWDAESA-L
MW740.72 g/mol
LogP0.03
Rot. Bonds16

About disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 74934511) has the molecular formula C32H30N4Na2O10S2 and a molecular weight of 740.72 g/mol. Its IUPAC name is disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID74934511
Molecular FormulaC32H30N4Na2O10S2
Molecular Weight740.72 g/mol
Exact Mass740.12
IUPAC Namedisodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2ccc(OCCCO)cc2)ccc1C=Cc1ccc(/N=N/c2ccc(OCCCO)cc2)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C32H32N4O10S2.2Na/c37-17-1-19-45-29-13-9-25(10-14-29)33-35-27-7-5-23(31(21-27)47(39,40)41)3-4-24-6-8-28(22-32(24)48(42,43)44)36-34-26-11-15-30(16-12-26)46-20-2-18-38;;/h3-16,21-22,37-38H,1-2,17-20H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b4-3?,35-33+,36-34+;;
InChIKeyHWIRBZWGANSCGK-FQQNWDAESA-L
XLogP0.03
TPSA222.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.72
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 74934511) is disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1cc(/N=N/c2ccc(OCCCO)cc2)ccc1C=Cc1ccc(/N=N/c2ccc(OCCCO)cc2)cc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is HWIRBZWGANSCGK-FQQNWDAESA-L. The full InChI is InChI=1S/C32H32N4O10S2.2Na/c37-17-1-19-45-29-13-9-25(10-14-29)33-35-27-7-5-23(31(21-27)47(39,40)41)3-4-24-6-8-28(22-32(24)48(42,43)44)36-34-26-11-15-30(16-12-26)46-20-2-18-38;;/h3-16,21-22,37-38H,1-2,17-20H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b4-3?,35-33+,36-34+;;.
What are the key properties of disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 740.72 g/mol, XLogP of 0.03, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-[2-[4-[[4-(3-hydroxypropoxy)phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 74934511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).