2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate

C25H27N6O5- — CID 176862758

About 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate

2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate (PubChem CID 176862758) has the molecular formula C25H27N6O5- and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate.

Molecular Properties

• Compound Name: 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate
• PubChem CID: 176862758
• Molecular Formula: C25H27N6O5-
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.20
• IUPAC Name: 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate
• SMILES: COc1cc(/N=N/c2ccc(C)cc2[N+](=O)[O-])c(C)cc1/N=N/c1ccc(N(CC[O-])CCO)cc1
• InChI: InChI=1S/C25H27N6O5/c1-17-4-9-21(24(14-17)31(34)35)27-28-22-16-25(36-3)23(15-18(22)2)29-26-19-5-7-20(8-6-19)30(10-12-32)11-13-33/h4-9,14-16,32H,10-13H2,1-3H3/q-1/b28-27+,29-26+
• InChIKey: XGODGGBSRDSYFK-KPXCSAHWSA-N
• XLogP: 5.21
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate?

The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate (CID 176862758) is 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate.

What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate?

The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate is COc1cc(/N=N/c2ccc(C)cc2[N+](=O)[O-])c(C)cc1/N=N/c1ccc(N(CC[O-])CCO)cc1.

What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate?

The InChIKey is XGODGGBSRDSYFK-KPXCSAHWSA-N. The full InChI is InChI=1S/C25H27N6O5/c1-17-4-9-21(24(14-17)31(34)35)27-28-22-16-25(36-3)23(15-18(22)2)29-26-19-5-7-20(8-6-19)30(10-12-32)11-13-33/h4-9,14-16,32H,10-13H2,1-3H3/q-1/b28-27+,29-26+.

What are the key properties of 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate?

2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate has a molecular weight of 491.53 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-hydroxyethyl)-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanolate is sourced from PubChem (CID 176862758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).