1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine

C45H49N12+3 — CID 58671776

About 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine

1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine (PubChem CID 58671776) has the molecular formula C45H49N12+3 and a molecular weight of 757.97 g/mol. Its IUPAC name is 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine
• PubChem CID: 58671776
• Molecular Formula: C45H49N12+3
• Molecular Weight: 757.97 g/mol
• Exact Mass: 757.42
• IUPAC Name: 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine
• SMILES: CNc1ccc(Nc2ccc(/N=N/c3cccc[n+]3CCCn3cc[n+](CCC[n+]4ccccc4/N=N/c4ccc(Nc5ccc(NC)cc5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C45H47N12/c1-46-36-11-15-38(16-12-36)48-40-19-23-42(24-20-40)50-52-44-9-3-5-29-56(44)31-7-27-54-33-34-55(35-54)28-8-32-57-30-6-4-10-45(57)53-51-43-25-21-41(22-26-43)49-39-17-13-37(47-2)14-18-39/h3-6,9-26,29-30,33-35H,7-8,27-28,31-32H2,1-2H3,(H2,46,47,50,51)/q+1/p+2
• InChIKey: XZALXZUQSCXYFP-UHFFFAOYSA-P
• XLogP: 9.93
• TPSA: 114.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.97
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', '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 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine?

The IUPAC name of 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine (CID 58671776) is 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine.

What is the SMILES notation for 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine?

The canonical SMILES for 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine is CNc1ccc(Nc2ccc(/N=N/c3cccc[n+]3CCCn3cc[n+](CCC[n+]4ccccc4/N=N/c4ccc(Nc5ccc(NC)cc5)cc4)c3)cc2)cc1.

What is the InChIKey of 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine?

The InChIKey is XZALXZUQSCXYFP-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H47N12/c1-46-36-11-15-38(16-12-36)48-40-19-23-42(24-20-40)50-52-44-9-3-5-29-56(44)31-7-27-54-33-34-55(35-54)28-8-32-57-30-6-4-10-45(57)53-51-43-25-21-41(22-26-43)49-39-17-13-37(47-2)14-18-39/h3-6,9-26,29-30,33-35H,7-8,27-28,31-32H2,1-2H3,(H2,46,47,50,51)/q+1/p+2.

What are the key properties of 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine?

1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine has a molecular weight of 757.97 g/mol, XLogP of 9.93, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-methyl-4-N-[4-[[1-[3-[3-[3-[2-[[4-[4-(methylamino)anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 58671776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).