2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline

C104H126N24O4+6 — CID 158090128

About 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline

2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline (PubChem CID 158090128) has the molecular formula C104H126N24O4+6 and a molecular weight of 1776.32 g/mol. Its IUPAC name is 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
• PubChem CID: 158090128
• Molecular Formula: C104H126N24O4+6
• Molecular Weight: 1776.32 g/mol
• Exact Mass: 1775.04
• IUPAC Name: 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
• SMILES: C.C.OCCN(CCO)c1ccc(Nc2ccc(/N=N/c3cccc[n+]3CCCn3cc[n+](CCC[n+]4ccccc4/N=N/c4ccc(Nc5ccc(N(CCO)CCO)cc5)cc4)c3)cc2)cc1.c1cc[n+](CCCn2cc[n+](CCC[n+]3ccccc3/N=N/c3ccc(Nc4ccc(N5CCCC5)cc4)cc3)c2)c(/N=N/c2ccc(Nc3ccc(N4CCCC4)cc3)cc2)c1
• InChI: InChI=1S/C51H59N12O4.C51H55N12.2CH4/c64-37-33-60(34-38-65)48-21-17-44(18-22-48)52-42-9-13-46(14-10-42)54-56-50-7-1-3-27-62(50)29-5-25-58-31-32-59(41-58)26-6-30-63-28-4-2-8-51(63)57-55-47-15-11-43(12-16-47)53-45-19-23-49(24-20-45)61(35-39-66)36-40-67;1-3-35-62(50(11-1)56-54-46-17-13-42(14-18-46)52-44-21-25-48(26-22-44)60-31-5-6-32-60)37-9-29-58-39-40-59(41-58)30-10-38-63-36-4-2-12-51(63)57-55-47-19-15-43(16-20-47)53-45-23-27-49(28-24-45)61-33-7-8-34-61;;/h1-4,7-24,27-28,31-32,41,64-67H,5-6,25-26,29-30,33-40H2;1-4,11-28,35-36,39-41H,5-10,29-34,37-38H2;2*1H4/q2*+1;;/p+4
• InChIKey: FNZQOVSEEQHZMB-UHFFFAOYSA-R
• XLogP: 19.75
• TPSA: 274.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.32
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline?

The IUPAC name of 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline (CID 158090128) is 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline.

What is the SMILES notation for 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline?

The canonical SMILES for 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline is C.C.OCCN(CCO)c1ccc(Nc2ccc(/N=N/c3cccc[n+]3CCCn3cc[n+](CCC[n+]4ccccc4/N=N/c4ccc(Nc5ccc(N(CCO)CCO)cc5)cc4)c3)cc2)cc1.c1cc[n+](CCCn2cc[n+](CCC[n+]3ccccc3/N=N/c3ccc(Nc4ccc(N5CCCC5)cc4)cc3)c2)c(/N=N/c2ccc(Nc3ccc(N4CCCC4)cc3)cc2)c1.

What is the InChIKey of 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline?

The InChIKey is FNZQOVSEEQHZMB-UHFFFAOYSA-R. The full InChI is InChI=1S/C51H59N12O4.C51H55N12.2CH4/c64-37-33-60(34-38-65)48-21-17-44(18-22-48)52-42-9-13-46(14-10-42)54-56-50-7-1-3-27-62(50)29-5-25-58-31-32-59(41-58)26-6-30-63-28-4-2-8-51(63)57-55-47-15-11-43(12-16-47)53-45-19-23-49(24-20-45)61(35-39-66)36-40-67;1-3-35-62(50(11-1)56-54-46-17-13-42(14-18-46)52-44-21-25-48(26-22-44)60-31-5-6-32-60)37-9-29-58-39-40-59(41-58)30-10-38-63-36-4-2-12-51(63)57-55-47-19-15-43(16-20-47)53-45-23-27-49(28-24-45)61-33-7-8-34-61;;/h1-4,7-24,27-28,31-32,41,64-67H,5-6,25-26,29-30,33-40H2;1-4,11-28,35-36,39-41H,5-10,29-34,37-38H2;2*1H4/q2*+1;;/p+4.

What are the key properties of 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline?

2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline has a molecular weight of 1776.32 g/mol, XLogP of 19.75, 44 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline is sourced from PubChem (CID 158090128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).