2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

C37H47N10O2+3 — CID 59760418

About 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 59760418) has the molecular formula C37H47N10O2+3 and a molecular weight of 663.85 g/mol. Its IUPAC name is 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
• PubChem CID: 59760418
• Molecular Formula: C37H47N10O2+3
• Molecular Weight: 663.85 g/mol
• Exact Mass: 663.39
• IUPAC Name: 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
• SMILES: CN(C)c1ccc(/N=N/c2ccc[n+](CCC[n+]3ccn(CCC[n+]4ccccc4/N=N/c4ccc(N(CCO)CCO)cc4)c3)c2)cc1
• InChI: InChI=1S/C37H47N10O2/c1-42(2)35-14-10-32(11-15-35)38-40-34-8-5-18-43(30-34)19-6-20-44-24-25-45(31-44)21-7-23-47-22-4-3-9-37(47)41-39-33-12-16-36(17-13-33)46(26-28-48)27-29-49/h3-5,8-18,22,24-25,30-31,48-49H,6-7,19-21,23,26-29H2,1-2H3/q+3/b40-38+
• InChIKey: JEIPWPFJKKVMJG-OGSMZCTISA-N
• XLogP: 5.22
• TPSA: 112.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.85
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The IUPAC name of 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 59760418) is 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol.

What is the SMILES notation for 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The canonical SMILES for 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol is CN(C)c1ccc(/N=N/c2ccc[n+](CCC[n+]3ccn(CCC[n+]4ccccc4/N=N/c4ccc(N(CCO)CCO)cc4)c3)c2)cc1.

What is the InChIKey of 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?

The InChIKey is JEIPWPFJKKVMJG-OGSMZCTISA-N. The full InChI is InChI=1S/C37H47N10O2/c1-42(2)35-14-10-32(11-15-35)38-40-34-8-5-18-43(30-34)19-6-20-44-24-25-45(31-44)21-7-23-47-22-4-3-9-37(47)41-39-33-12-16-36(17-13-33)46(26-28-48)27-29-49/h3-5,8-18,22,24-25,30-31,48-49H,6-7,19-21,23,26-29H2,1-2H3/q+3/b40-38+.

What are the key properties of 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol?

2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 663.85 g/mol, XLogP of 5.22, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[3-[3-[3-[3-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 59760418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).