2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate

C22H32N4O7S — CID 87572921

About 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate

2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate (PubChem CID 87572921) has the molecular formula C22H32N4O7S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate
• PubChem CID: 87572921
• Molecular Formula: C22H32N4O7S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate
• SMILES: Cc1cc(N(CCOCCO)CCOCCOCCO)ccc1/N=N/c1scc[n+]1CC(=O)[O-]
• InChI: InChI=1S/C22H32N4O7S/c1-18-16-19(2-3-20(18)23-24-22-26(6-15-34-22)17-21(29)30)25(4-9-31-11-7-27)5-10-32-13-14-33-12-8-28/h2-3,6,15-16,27-28H,4-5,7-14,17H2,1H3
• InChIKey: GVBDMAFJRDZZAW-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 140.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate?

The IUPAC name of 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate (CID 87572921) is 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate.

What is the SMILES notation for 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate?

The canonical SMILES for 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate is Cc1cc(N(CCOCCO)CCOCCOCCO)ccc1/N=N/c1scc[n+]1CC(=O)[O-].

What is the InChIKey of 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate?

The InChIKey is GVBDMAFJRDZZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O7S/c1-18-16-19(2-3-20(18)23-24-22-26(6-15-34-22)17-21(29)30)25(4-9-31-11-7-27)5-10-32-13-14-33-12-8-28/h2-3,6,15-16,27-28H,4-5,7-14,17H2,1H3.

What are the key properties of 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate?

2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate has a molecular weight of 496.59 g/mol, XLogP of 0.35, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate is sourced from PubChem (CID 87572921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).