4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid

C31H32N8O5S2 — CID 59847224

IUPAC4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c2ccccc12
InChIInChI=1S/C31H32N8O5S2/c1-4-6-17-33-30-26(20-32)21(3)29(31(35-30)34-18-19-45(40,41)5-2)39-38-28-16-15-27(24-9-7-8-10-25(24)28)37-36-22-11-13-23(14-12-22)46(42,43)44/h5,7-16H,2,4,6,17-19H2,1,3H3,(H2,33,34,35)(H,42,43,44)/b37-36+,39-38+
InChIKeyUGEGZWUWUUWNLQ-DVQJGIKISA-N
MW660.78 g/mol
LogP7.67
Rot. Bonds14

About 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid

4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid (PubChem CID 59847224) has the molecular formula C31H32N8O5S2 and a molecular weight of 660.78 g/mol. Its IUPAC name is 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
PubChem CID59847224
Molecular FormulaC31H32N8O5S2
Molecular Weight660.78 g/mol
Exact Mass660.19
IUPAC Name4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c2ccccc12
InChIInChI=1S/C31H32N8O5S2/c1-4-6-17-33-30-26(20-32)21(3)29(31(35-30)34-18-19-45(40,41)5-2)39-38-28-16-15-27(24-9-7-8-10-25(24)28)37-36-22-11-13-23(14-12-22)46(42,43)44/h5,7-16H,2,4,6,17-19H2,1,3H3,(H2,33,34,35)(H,42,43,44)/b37-36+,39-38+
InChIKeyUGEGZWUWUUWNLQ-DVQJGIKISA-N
XLogP7.67
TPSA198.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid (CID 59847224) is 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The InChIKey is UGEGZWUWUUWNLQ-DVQJGIKISA-N. The full InChI is InChI=1S/C31H32N8O5S2/c1-4-6-17-33-30-26(20-32)21(3)29(31(35-30)34-18-19-45(40,41)5-2)39-38-28-16-15-27(24-9-7-8-10-25(24)28)37-36-22-11-13-23(14-12-22)46(42,43)44/h5,7-16H,2,4,6,17-19H2,1,3H3,(H2,33,34,35)(H,42,43,44)/b37-36+,39-38+.
What are the key properties of 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid has a molecular weight of 660.78 g/mol, XLogP of 7.67, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).