4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one

C32H39NO3 — CID 129318590

IUPAC4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCC[N+]2([O-])CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO3/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33(35)23-20-29(21-24-33)36-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
InChIKeyPFOUEGNOVHBNHS-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.23
Rot. Bonds9

About 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one

4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one (PubChem CID 129318590) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one
PubChem CID129318590
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCC[N+]2([O-])CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39NO3/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33(35)23-20-29(21-24-33)36-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
InChIKeyPFOUEGNOVHBNHS-UHFFFAOYSA-N
XLogP7.23
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one?
The IUPAC name of 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one (CID 129318590) is 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one.
What is the SMILES notation for 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one?
The canonical SMILES for 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one is CC(C)(C)c1ccc(C(=O)CCC[N+]2([O-])CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one?
The InChIKey is PFOUEGNOVHBNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO3/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33(35)23-20-29(21-24-33)36-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3.
What are the key properties of 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one?
4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one has a molecular weight of 485.67 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one is sourced from PubChem (CID 129318590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).