2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol

C31H45N7O7S — CID 89220586

About 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol

2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol (PubChem CID 89220586) has the molecular formula C31H45N7O7S and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol
• PubChem CID: 89220586
• Molecular Formula: C31H45N7O7S
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.31
• IUPAC Name: 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol
• SMILES: CCCN(CCO)CCS(=O)(=O)c1cc(OC)c(/N=N/c2c(Nc3ccccc3)nc(NCCOCCO)c(N)c2C)cc1OC
• InChI: InChI=1S/C31H45N7O7S/c1-5-12-38(13-15-39)14-19-46(41,42)27-21-25(43-3)24(20-26(27)44-4)36-37-29-22(2)28(32)30(33-11-17-45-18-16-40)35-31(29)34-23-9-7-6-8-10-23/h6-10,20-21,39-40H,5,11-19,32H2,1-4H3,(H2,33,34,35)/b37-36+
• InChIKey: UBOXFNZFGPFKFK-BSRQYYOTSA-N
• XLogP: 4.05
• TPSA: 193.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol?

The IUPAC name of 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol (CID 89220586) is 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol.

What is the SMILES notation for 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol?

The canonical SMILES for 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol is CCCN(CCO)CCS(=O)(=O)c1cc(OC)c(/N=N/c2c(Nc3ccccc3)nc(NCCOCCO)c(N)c2C)cc1OC.

What is the InChIKey of 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol?

The InChIKey is UBOXFNZFGPFKFK-BSRQYYOTSA-N. The full InChI is InChI=1S/C31H45N7O7S/c1-5-12-38(13-15-39)14-19-46(41,42)27-21-25(43-3)24(20-26(27)44-4)36-37-29-22(2)28(32)30(33-11-17-45-18-16-40)35-31(29)34-23-9-7-6-8-10-23/h6-10,20-21,39-40H,5,11-19,32H2,1-4H3,(H2,33,34,35)/b37-36+.

What are the key properties of 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol?

2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol has a molecular weight of 659.81 g/mol, XLogP of 4.05, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[5-amino-2-anilino-6-[2-(2-hydroxyethoxy)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl-propylamino]ethanol is sourced from PubChem (CID 89220586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).