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

C32H39NO5 — CID 89106375

IUPAC2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(O)CCC[N+]2([O-])CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO5/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33(38)22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKeyNZZCEGUGWNGQJN-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.52
Rot. Bonds10

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

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid (PubChem CID 89106375) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid
PubChem CID89106375
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(O)CCC[N+]2([O-])CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO5/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33(38)22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKeyNZZCEGUGWNGQJN-UHFFFAOYSA-N
XLogP5.52
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid (CID 89106375) is 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C(O)CCC[N+]2([O-])CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid?
The InChIKey is NZZCEGUGWNGQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33(38)22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid?
2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid has a molecular weight of 517.67 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 89106375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).