3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium

C37H61N7O10S+2 — CID 140765353

About 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium

3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium (PubChem CID 140765353) has the molecular formula C37H61N7O10S+2 and a molecular weight of 796.00 g/mol. Its IUPAC name is 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium.

Molecular Properties

• Compound Name: 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium
• PubChem CID: 140765353
• Molecular Formula: C37H61N7O10S+2
• Molecular Weight: 796.00 g/mol
• Exact Mass: 795.42
• IUPAC Name: 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium
• SMILES: [C-]#[N+]c1c(/N=N/c2cc(OC)c(N(CCOCCOCC[N+](CCO)(CCO)CCO)COCCC[N+](CCO)(CCO)CCO)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C37H61N7O10S/c1-30-26-33(34(51-4)27-32(30)40-41-37-36(39-3)31(2)35(28-38)55-37)42(29-54-21-5-7-43(8-15-45,9-16-46)10-17-47)6-22-52-24-25-53-23-14-44(11-18-48,12-19-49)13-20-50/h26-27,45-50H,5-25,29H2,1-2,4H3/q+2/b41-40+
• InChIKey: HUTMETWBAUDUGL-CDJCAARLSA-N
• XLogP: 2.00
• TPSA: 214.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.00
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium?

The IUPAC name of 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium (CID 140765353) is 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium.

What is the SMILES notation for 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium?

The canonical SMILES for 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium is [C-]#[N+]c1c(/N=N/c2cc(OC)c(N(CCOCCOCC[N+](CCO)(CCO)CCO)COCCC[N+](CCO)(CCO)CCO)cc2C)sc(C#N)c1C.

What is the InChIKey of 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium?

The InChIKey is HUTMETWBAUDUGL-CDJCAARLSA-N. The full InChI is InChI=1S/C37H61N7O10S/c1-30-26-33(34(51-4)27-32(30)40-41-37-36(39-3)31(2)35(28-38)55-37)42(29-54-21-5-7-43(8-15-45,9-16-46)10-17-47)6-22-52-24-25-53-23-14-44(11-18-48,12-19-49)13-20-50/h26-27,45-50H,5-25,29H2,1-2,4H3/q+2/b41-40+.

What are the key properties of 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium?

3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium has a molecular weight of 796.00 g/mol, XLogP of 2.00, 31 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 140765353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).