tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C28H20K4N4O8S2 — CID 91998359

IUPACtetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCc1ccc([O-])c(/N=N/c2ccc(C=Cc3ccc(/N=N/c4cc(C)ccc4[O-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C28H24N4O8S2.4K/c1-17-3-11-25(33)23(13-17)31-29-21-9-7-19(27(15-21)41(35,36)37)5-6-20-8-10-22(16-28(20)42(38,39)40)30-32-24-14-18(2)4-12-26(24)34;;;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4/b6-5?,31-29+,32-30+;;;;
InChIKeyCDJMHKTYPDAJRJ-AFBMEUQPSA-J
MW761.01 g/mol
LogP-6.72
Rot. Bonds8

About tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 91998359) has the molecular formula C28H20K4N4O8S2 and a molecular weight of 761.01 g/mol. Its IUPAC name is tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Nametetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID91998359
Molecular FormulaC28H20K4N4O8S2
Molecular Weight761.01 g/mol
Exact Mass759.93
IUPAC Nametetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCc1ccc([O-])c(/N=N/c2ccc(C=Cc3ccc(/N=N/c4cc(C)ccc4[O-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C28H24N4O8S2.4K/c1-17-3-11-25(33)23(13-17)31-29-21-9-7-19(27(15-21)41(35,36)37)5-6-20-8-10-22(16-28(20)42(38,39)40)30-32-24-14-18(2)4-12-26(24)34;;;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4/b6-5?,31-29+,32-30+;;;;
InChIKeyCDJMHKTYPDAJRJ-AFBMEUQPSA-J
XLogP-6.72
TPSA209.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.01
LogP ≤ 5-6.72
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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Frequently Asked Questions

What is the IUPAC name of tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 91998359) is tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is Cc1ccc([O-])c(/N=N/c2ccc(C=Cc3ccc(/N=N/c4cc(C)ccc4[O-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c1.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is CDJMHKTYPDAJRJ-AFBMEUQPSA-J. The full InChI is InChI=1S/C28H24N4O8S2.4K/c1-17-3-11-25(33)23(13-17)31-29-21-9-7-19(27(15-21)41(35,36)37)5-6-20-8-10-22(16-28(20)42(38,39)40)30-32-24-14-18(2)4-12-26(24)34;;;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4/b6-5?,31-29+,32-30+;;;;.
What are the key properties of tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 761.01 g/mol, XLogP of -6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;5-[(5-methyl-2-oxidophenyl)diazenyl]-2-[2-[4-[(5-methyl-2-oxidophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 91998359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).