2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane

C51H80NO4+ — CID 159665113

About 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane (PubChem CID 159665113) has the molecular formula C51H80NO4+ and a molecular weight of 771.20 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane.

Molecular Properties

• Compound Name: 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane
• PubChem CID: 159665113
• Molecular Formula: C51H80NO4+
• Molecular Weight: 771.20 g/mol
• Exact Mass: 770.61
• IUPAC Name: 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane
• SMILES: CC(C)(C(=O)O)c1ccc(C(O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C32H39NO4.C19H40/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);3-19H2,1-2H3/p+1
• InChIKey: MTHPKBSJBQGQES-UHFFFAOYSA-O
• XLogP: 11.75
• TPSA: 82.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.20
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane?

The IUPAC name of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane (CID 159665113) is 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane.

What is the SMILES notation for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane?

The canonical SMILES for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane is CC(C)(C(=O)O)c1ccc(C(O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane?

The InChIKey is MTHPKBSJBQGQES-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39NO4.C19H40/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);3-19H2,1-2H3/p+1.

What are the key properties of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane?

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane has a molecular weight of 771.20 g/mol, XLogP of 11.75, 26 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane is sourced from PubChem (CID 159665113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).