1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol

C36H50N2O4+2 — CID 3064785

About 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol

1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 3064785) has the molecular formula C36H50N2O4+2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
• PubChem CID: 3064785
• Molecular Formula: C36H50N2O4+2
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.38
• IUPAC Name: 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
• SMILES: OC(COc1cccc(OCC(O)C[N+]2(Cc3ccccc3)CCCCC2)c1)C[N+]1(Cc2ccccc2)CCCCC1
• InChI: InChI=1S/C36H50N2O4/c39-33(27-37(20-9-3-10-21-37)25-31-14-5-1-6-15-31)29-41-35-18-13-19-36(24-35)42-30-34(40)28-38(22-11-4-12-23-38)26-32-16-7-2-8-17-32/h1-2,5-8,13-19,24,33-34,39-40H,3-4,9-12,20-23,25-30H2/q+2
• InChIKey: FHPZGHIEWULIHS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?

The IUPAC name of 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol (CID 3064785) is 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?

The canonical SMILES for 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol is OC(COc1cccc(OCC(O)C[N+]2(Cc3ccccc3)CCCCC2)c1)C[N+]1(Cc2ccccc2)CCCCC1.

What is the InChIKey of 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?

The InChIKey is FHPZGHIEWULIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O4/c39-33(27-37(20-9-3-10-21-37)25-31-14-5-1-6-15-31)29-41-35-18-13-19-36(24-35)42-30-34(40)28-38(22-11-4-12-23-38)26-32-16-7-2-8-17-32/h1-2,5-8,13-19,24,33-34,39-40H,3-4,9-12,20-23,25-30H2/q+2.

What are the key properties of 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?

1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol has a molecular weight of 574.81 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 3064785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).