2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C27H28N8O10S4 — CID 59847273

IUPAC2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCS(=O)(=O)C=C)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)c(C)c1C#N
InChIInChI=1S/C27H28N8O10S4/c1-4-46(36,37)14-12-29-26-22(17-28)18(3)25(27(31-26)30-13-15-47(38,39)5-2)35-34-23-11-8-20(16-24(23)49(43,44)45)33-32-19-6-9-21(10-7-19)48(40,41)42/h4-11,16H,1-2,12-15H2,3H3,(H2,29,30,31)(H,40,41,42)(H,43,44,45)/b33-32+,35-34+
InChIKeyMVAZYHUGPLVUBD-VPHDGDOJSA-N
MW752.83 g/mol
LogP4.53
Rot. Bonds16

About 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 59847273) has the molecular formula C27H28N8O10S4 and a molecular weight of 752.83 g/mol. Its IUPAC name is 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID59847273
Molecular FormulaC27H28N8O10S4
Molecular Weight752.83 g/mol
Exact Mass752.08
IUPAC Name2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCS(=O)(=O)C=C)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)c(C)c1C#N
InChIInChI=1S/C27H28N8O10S4/c1-4-46(36,37)14-12-29-26-22(17-28)18(3)25(27(31-26)30-13-15-47(38,39)5-2)35-34-23-11-8-20(16-24(23)49(43,44)45)33-32-19-6-9-21(10-7-19)48(40,41)42/h4-11,16H,1-2,12-15H2,3H3,(H2,29,30,31)(H,40,41,42)(H,43,44,45)/b33-32+,35-34+
InChIKeyMVAZYHUGPLVUBD-VPHDGDOJSA-N
XLogP4.53
TPSA287.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 59847273) is 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCS(=O)(=O)C=C)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)O)c(C)c1C#N.
What is the InChIKey of 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is MVAZYHUGPLVUBD-VPHDGDOJSA-N. The full InChI is InChI=1S/C27H28N8O10S4/c1-4-46(36,37)14-12-29-26-22(17-28)18(3)25(27(31-26)30-13-15-47(38,39)5-2)35-34-23-11-8-20(16-24(23)49(43,44)45)33-32-19-6-9-21(10-7-19)48(40,41)42/h4-11,16H,1-2,12-15H2,3H3,(H2,29,30,31)(H,40,41,42)(H,43,44,45)/b33-32+,35-34+.
What are the key properties of 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 752.83 g/mol, XLogP of 4.53, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2,6-bis(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).