2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C31H30N8O12S4 — CID 59847249

IUPAC2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)c1ccc(CCNc2nc(NCCOS(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(C)c2C#N)cc1
InChIInChI=1S/C31H30N8O12S4/c1-3-52(40,41)24-9-4-21(5-10-24)14-15-33-30-26(19-32)20(2)29(31(35-30)34-16-17-51-55(48,49)50)39-38-27-13-8-23(18-28(27)54(45,46)47)37-36-22-6-11-25(12-7-22)53(42,43)44/h3-13,18H,1,14-17H2,2H3,(H2,33,34,35)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b37-36+,39-38+
InChIKeyHUWHPXWHLBTDPE-DVQJGIKISA-N
MW834.89 g/mol
LogP5.39
Rot. Bonds17

About 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 59847249) has the molecular formula C31H30N8O12S4 and a molecular weight of 834.89 g/mol. Its IUPAC name is 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID59847249
Molecular FormulaC31H30N8O12S4
Molecular Weight834.89 g/mol
Exact Mass834.09
IUPAC Name2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)c1ccc(CCNc2nc(NCCOS(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(C)c2C#N)cc1
InChIInChI=1S/C31H30N8O12S4/c1-3-52(40,41)24-9-4-21(5-10-24)14-15-33-30-26(19-32)20(2)29(31(35-30)34-16-17-51-55(48,49)50)39-38-27-13-8-23(18-28(27)54(45,46)47)37-36-22-6-11-25(12-7-22)53(42,43)44/h3-13,18H,1,14-17H2,2H3,(H2,33,34,35)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b37-36+,39-38+
InChIKeyHUWHPXWHLBTDPE-DVQJGIKISA-N
XLogP5.39
TPSA316.66 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.89
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 163736510
2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 88555127
2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;sulfur trioxide
CID 159456882
3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
CID 140626243
2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 59847323
2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid
CID 143390706
3-[[3-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
CID 165366742
3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
CID 165366415
2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite
CID 89363747
4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
CID 89226465
2-[[5-cyano-2-(2-hydroxyethylamino)-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-hydroxysulfanylphenyl)diazenyl]benzenesulfonic acid;[(3Z)-penta-1,3-dien-2-yl]diazene
CID 143390778
4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89226310

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 59847249) is 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is C=CS(=O)(=O)c1ccc(CCNc2nc(NCCOS(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(C)c2C#N)cc1.
What is the InChIKey of 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is HUWHPXWHLBTDPE-DVQJGIKISA-N. The full InChI is InChI=1S/C31H30N8O12S4/c1-3-52(40,41)24-9-4-21(5-10-24)14-15-33-30-26(19-32)20(2)29(31(35-30)34-16-17-51-55(48,49)50)39-38-27-13-8-23(18-28(27)54(45,46)47)37-36-22-6-11-25(12-7-22)53(42,43)44/h3-13,18H,1,14-17H2,2H3,(H2,33,34,35)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b37-36+,39-38+.
What are the key properties of 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 834.89 g/mol, XLogP of 5.39, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).