oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol

C35H37NO5 — CID 70619039

IUPACoxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol
SMILESO=C(O)C(=O)O.OCC1(c2ccccc2)CCN(CCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H35NO.C2H2O4/c35-27-32(28-13-5-1-6-14-28)21-24-34(25-22-32)26-23-33(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;3-1(4)2(5)6/h1-20,35H,21-27H2;(H,3,4)(H,5,6)
InChIKeyZWTIYGCRPYKZTF-UHFFFAOYSA-N
MW551.68 g/mol
LogP5.59
Rot. Bonds8

About oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol

oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol (PubChem CID 70619039) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Nameoxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol
PubChem CID70619039
Molecular FormulaC35H37NO5
Molecular Weight551.68 g/mol
Exact Mass551.27
IUPAC Nameoxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol
SMILESO=C(O)C(=O)O.OCC1(c2ccccc2)CCN(CCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H35NO.C2H2O4/c35-27-32(28-13-5-1-6-14-28)21-24-34(25-22-32)26-23-33(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;3-1(4)2(5)6/h1-20,35H,21-27H2;(H,3,4)(H,5,6)
InChIKeyZWTIYGCRPYKZTF-UHFFFAOYSA-N
XLogP5.59
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol?
The IUPAC name of oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol (CID 70619039) is oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol.
What is the SMILES notation for oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol?
The canonical SMILES for oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol is O=C(O)C(=O)O.OCC1(c2ccccc2)CCN(CCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol?
The InChIKey is ZWTIYGCRPYKZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO.C2H2O4/c35-27-32(28-13-5-1-6-14-28)21-24-34(25-22-32)26-23-33(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;3-1(4)2(5)6/h1-20,35H,21-27H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol?
oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol has a molecular weight of 551.68 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;[4-phenyl-1-(3,3,3-triphenylpropyl)piperidin-4-yl]methanol is sourced from PubChem (CID 70619039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).