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

C30H36N10O7S3 — CID 143390778

About 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

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 (PubChem CID 143390778) has the molecular formula C30H36N10O7S3 and a molecular weight of 744.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143390778
• Molecular Formula: C30H36N10O7S3
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.19
• IUPAC Name: 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
• SMILES: Cc1c(C#N)c(NCCS(=O)CCO)nc(NCCO)c1/N=N/c1ccc(/N=N/c2ccc(SO)cc2)cc1S(=O)(=O)O.[H]/N=N/C(=C)/C=C\C
• InChI: InChI=1S/C25H28N8O7S3.C5H8N2/c1-16-20(15-26)24(28-9-12-42(37)13-11-35)29-25(27-8-10-34)23(16)33-32-21-7-4-18(14-22(21)43(38,39)40)31-30-17-2-5-19(41-36)6-3-17;1-3-4-5(2)7-6/h2-7,14,34-36H,8-13H2,1H3,(H2,27,28,29)(H,38,39,40);3-4,6H,2H2,1H3/b31-30+,33-32+;4-3-,7-6+
• InChIKey: GDSNKBCLLXKIAZ-BGKQCONGSA-N
• XLogP: 6.57
• TPSA: 278.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(C#N)c(NCCS(=O)CCO)nc(NCCO)c1/N=N/c1ccc(/N=N/c2ccc(SO)cc2)cc1S(=O)(=O)O.[H]/N=N/C(=C)/C=C\C.

What is the InChIKey of 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?

The InChIKey is GDSNKBCLLXKIAZ-BGKQCONGSA-N. The full InChI is InChI=1S/C25H28N8O7S3.C5H8N2/c1-16-20(15-26)24(28-9-12-42(37)13-11-35)29-25(27-8-10-34)23(16)33-32-21-7-4-18(14-22(21)43(38,39)40)31-30-17-2-5-19(41-36)6-3-17;1-3-4-5(2)7-6/h2-7,14,34-36H,8-13H2,1H3,(H2,27,28,29)(H,38,39,40);3-4,6H,2H2,1H3/b31-30+,33-32+;4-3-,7-6+.

What are the key properties of 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?

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 has a molecular weight of 744.88 g/mol, XLogP of 6.57, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143390778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).