2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol

C31H37BrN8O+2 — CID 135556059

About 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol

2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol (PubChem CID 135556059) has the molecular formula C31H37BrN8O+2 and a molecular weight of 617.60 g/mol. Its IUPAC name is 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol.

Molecular Properties

• Compound Name: 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol
• PubChem CID: 135556059
• Molecular Formula: C31H37BrN8O+2
• Molecular Weight: 617.60 g/mol
• Exact Mass: 616.23
• IUPAC Name: 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol
• SMILES: CCN(CC)c1ccc(/N=N/c2ccc(Br)c[n+]2CCC[n+]2ccccc2/N=N/c2ccc(N(C)C)cc2)c(O)c1
• InChI: InChI=1S/C31H36BrN8O/c1-5-38(6-2)27-16-17-28(29(41)22-27)34-36-31-18-11-24(32)23-40(31)21-9-20-39-19-8-7-10-30(39)35-33-25-12-14-26(15-13-25)37(3)4/h7-8,10-19,22-23H,5-6,9,20-21H2,1-4H3/q+1/p+1
• InChIKey: PIGKWJTZOJGIIJ-UHFFFAOYSA-O
• XLogP: 7.56
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol?

The IUPAC name of 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol (CID 135556059) is 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol.

What is the SMILES notation for 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol?

The canonical SMILES for 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(/N=N/c2ccc(Br)c[n+]2CCC[n+]2ccccc2/N=N/c2ccc(N(C)C)cc2)c(O)c1.

What is the InChIKey of 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol?

The InChIKey is PIGKWJTZOJGIIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36BrN8O/c1-5-38(6-2)27-16-17-28(29(41)22-27)34-36-31-18-11-24(32)23-40(31)21-9-20-39-19-8-7-10-30(39)35-33-25-12-14-26(15-13-25)37(3)4/h7-8,10-19,22-23H,5-6,9,20-21H2,1-4H3/q+1/p+1.

What are the key properties of 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol?

2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol has a molecular weight of 617.60 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-1-[3-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-5-(diethylamino)phenol is sourced from PubChem (CID 135556059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).