5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride

C36H40Cl2N6 — CID 118721515

About 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride

5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride (PubChem CID 118721515) has the molecular formula C36H40Cl2N6 and a molecular weight of 627.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride
• PubChem CID: 118721515
• Molecular Formula: C36H40Cl2N6
• Molecular Weight: 627.66 g/mol
• Exact Mass: 626.27
• IUPAC Name: 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride
• SMILES: Cl.Clc1ccc(-n2c3c/c(=N\CCCCC45CCCCN4CCCC5)c(Nc4cccnc4)cc-3nc3ccccc32)cc1
• InChI: InChI=1S/C36H39ClN6.ClH/c37-27-13-15-29(16-14-27)43-34-12-2-1-11-30(34)41-33-24-32(40-28-10-9-20-38-26-28)31(25-35(33)43)39-21-6-3-17-36-18-4-7-22-42(36)23-8-5-19-36;/h1-2,9-16,20,24-26,40H,3-8,17-19,21-23H2;1H/b39-31+
• InChIKey: KEJHRXWYBMCTDU-HFYJPXCXSA-N
• XLogP: 8.82
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride?

The IUPAC name of 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride (CID 118721515) is 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride.

What is the SMILES notation for 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride?

The canonical SMILES for 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride is Cl.Clc1ccc(-n2c3c/c(=N\CCCCC45CCCCN4CCCC5)c(Nc4cccnc4)cc-3nc3ccccc32)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride?

The InChIKey is KEJHRXWYBMCTDU-HFYJPXCXSA-N. The full InChI is InChI=1S/C36H39ClN6.ClH/c37-27-13-15-29(16-14-27)43-34-12-2-1-11-30(34)41-33-24-32(40-28-10-9-20-38-26-28)31(25-35(33)43)39-21-6-3-17-36-18-4-7-22-42(36)23-8-5-19-36;/h1-2,9-16,20,24-26,40H,3-8,17-19,21-23H2;1H/b39-31+;.

What are the key properties of 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride?

5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride has a molecular weight of 627.66 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-N-pyridin-3-ylphenazin-2-amine;hydrochloride is sourced from PubChem (CID 118721515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).