2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium

C34H57N7O6S+2 — CID 123866219

About 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium

2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 123866219) has the molecular formula C34H57N7O6S+2 and a molecular weight of 691.94 g/mol. Its IUPAC name is 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
• PubChem CID: 123866219
• Molecular Formula: C34H57N7O6S+2
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.41
• IUPAC Name: 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
• SMILES: COc1cc(N(C)Nc2sc(C#N)c(C)c2C#N)c(C)cc1N(CCOCCOCC[N+](C)(C)CCO)CCOCC[N+](C)(C)CCO
• InChI: InChI=1S/C34H57N7O6S/c1-27-23-31(32(44-8)24-30(27)38(3)37-34-29(25-35)28(2)33(26-36)48-34)39(9-17-45-19-13-40(4,5)11-15-42)10-18-46-21-22-47-20-14-41(6,7)12-16-43/h23-24,37,42-43H,9-22H2,1-8H3/q+2
• InChIKey: MLZCOLRISHLTFN-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 143.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?

The IUPAC name of 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium (CID 123866219) is 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium.

What is the SMILES notation for 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?

The canonical SMILES for 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium is COc1cc(N(C)Nc2sc(C#N)c(C)c2C#N)c(C)cc1N(CCOCCOCC[N+](C)(C)CCO)CCOCC[N+](C)(C)CCO.

What is the InChIKey of 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?

The InChIKey is MLZCOLRISHLTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N7O6S/c1-27-23-31(32(44-8)24-30(27)38(3)37-34-29(25-35)28(2)33(26-36)48-34)39(9-17-45-19-13-40(4,5)11-15-42)10-18-46-21-22-47-20-14-41(6,7)12-16-43/h23-24,37,42-43H,9-22H2,1-8H3/q+2.

What are the key properties of 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?

2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 691.94 g/mol, XLogP of 2.57, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 123866219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).