2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol

C42H75N4O12S+ — CID 91252810

About 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol

2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol (PubChem CID 91252810) has the molecular formula C42H75N4O12S+ and a molecular weight of 860.14 g/mol. Its IUPAC name is 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol
• PubChem CID: 91252810
• Molecular Formula: C42H75N4O12S+
• Molecular Weight: 860.14 g/mol
• Exact Mass: 859.51
• IUPAC Name: 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol
• SMILES: CCC(C)OCC(CC)OCCOCCOCCOCC(O)N(CC(COC(C)CC)OCCOCCOCCOCCO)c1ccc(/N=N/c2scc[n+]2C)c(C)c1
• InChI: InChI=1S/C42H75N4O12S/c1-8-35(5)57-31-38(10-3)55-26-24-52-21-19-51-22-23-54-33-41(48)46(37-11-12-40(34(4)29-37)43-44-42-45(7)13-28-59-42)30-39(32-58-36(6)9-2)56-27-25-53-20-18-50-17-16-49-15-14-47/h11-13,28-29,35-36,38-39,41,47-48H,8-10,14-27,30-33H2,1-7H3/q+1
• InChIKey: WWYVWJUPECGQPS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 164.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.14
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol?

The IUPAC name of 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol (CID 91252810) is 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol.

What is the SMILES notation for 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol?

The canonical SMILES for 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol is CCC(C)OCC(CC)OCCOCCOCCOCC(O)N(CC(COC(C)CC)OCCOCCOCCOCCO)c1ccc(/N=N/c2scc[n+]2C)c(C)c1.

What is the InChIKey of 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol?

The InChIKey is WWYVWJUPECGQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75N4O12S/c1-8-35(5)57-31-38(10-3)55-26-24-52-21-19-51-22-23-54-33-41(48)46(37-11-12-40(34(4)29-37)43-44-42-45(7)13-28-59-42)30-39(32-58-36(6)9-2)56-27-25-53-20-18-50-17-16-49-15-14-47/h11-13,28-29,35-36,38-39,41,47-48H,8-10,14-27,30-33H2,1-7H3/q+1.

What are the key properties of 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol?

2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol has a molecular weight of 860.14 g/mol, XLogP of 5.32, 39 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol is sourced from PubChem (CID 91252810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).