2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium

C30H39Cl2N6O2+ — CID 153361729

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium

2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium (PubChem CID 153361729) has the molecular formula C30H39Cl2N6O2+ and a molecular weight of 586.59 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium
• PubChem CID: 153361729
• Molecular Formula: C30H39Cl2N6O2+
• Molecular Weight: 586.59 g/mol
• Exact Mass: 585.25
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium
• SMILES: C[N+](C)(O)CCC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H39Cl2N6O2/c1-38(2,39)14-7-22-5-10-36(11-6-22)21-23-15-28(24-17-25(31)19-26(32)18-24)35-30(16-23)40-27-3-4-29(34-20-27)37-12-8-33-9-13-37/h3-4,15-20,22,33,39H,5-14,21H2,1-2H3/q+1
• InChIKey: MKXNKLZLZANPFL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium?

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium (CID 153361729) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium.

What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium?

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium is C[N+](C)(O)CCC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium?

The InChIKey is MKXNKLZLZANPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N6O2/c1-38(2,39)14-7-22-5-10-36(11-6-22)21-23-15-28(24-17-25(31)19-26(32)18-24)35-30(16-23)40-27-3-4-29(34-20-27)37-12-8-33-9-13-37/h3-4,15-20,22,33,39H,5-14,21H2,1-2H3/q+1.

What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium?

2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium has a molecular weight of 586.59 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]ethyl-hydroxy-dimethylazanium is sourced from PubChem (CID 153361729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).