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

C29H32N8O8S3 — CID 59847226

IUPAC2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C29H32N8O8S3/c1-3-46(38,39)16-15-31-29-27(19(2)24(18-30)28(33-29)32-20-7-5-4-6-8-20)37-36-25-14-11-22(17-26(25)48(43,44)45)35-34-21-9-12-23(13-10-21)47(40,41)42/h3,9-14,17,20H,1,4-8,15-16H2,2H3,(H2,31,32,33)(H,40,41,42)(H,43,44,45)/b35-34+,37-36+
InChIKeyDYHWBOREROUIIH-XGMUGIETSA-N
MW716.82 g/mol
LogP6.30
Rot. Bonds13

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

2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 59847226) has the molecular formula C29H32N8O8S3 and a molecular weight of 716.82 g/mol. Its IUPAC name is 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID59847226
Molecular FormulaC29H32N8O8S3
Molecular Weight716.82 g/mol
Exact Mass716.15
IUPAC Name2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C29H32N8O8S3/c1-3-46(38,39)16-15-31-29-27(19(2)24(18-30)28(33-29)32-20-7-5-4-6-8-20)37-36-25-14-11-22(17-26(25)48(43,44)45)35-34-21-9-12-23(13-10-21)47(40,41)42/h3,9-14,17,20H,1,4-8,15-16H2,2H3,(H2,31,32,33)(H,40,41,42)(H,43,44,45)/b35-34+,37-36+
InChIKeyDYHWBOREROUIIH-XGMUGIETSA-N
XLogP6.30
TPSA253.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 59847226) is 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NC2CCCCC2)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is DYHWBOREROUIIH-XGMUGIETSA-N. The full InChI is InChI=1S/C29H32N8O8S3/c1-3-46(38,39)16-15-31-29-27(19(2)24(18-30)28(33-29)32-20-7-5-4-6-8-20)37-36-25-14-11-22(17-26(25)48(43,44)45)35-34-21-9-12-23(13-10-21)47(40,41)42/h3,9-14,17,20H,1,4-8,15-16H2,2H3,(H2,31,32,33)(H,40,41,42)(H,43,44,45)/b35-34+,37-36+.
What are the key properties of 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 716.82 g/mol, XLogP of 6.30, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).