4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate

C20H23Cl2NO5 — CID 23036429

IUPAC4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate
SMILESClc1ccc(C(c2ccc(Cl)cc2)C2CCNCC2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C18H19Cl2N.C2H2O4.H2O/c19-16-5-1-13(2-6-16)18(15-9-11-21-12-10-15)14-3-7-17(20)8-4-14;3-1(4)2(5)6;/h1-8,15,18,21H,9-12H2;(H,3,4)(H,5,6);1H2
InChIKeyIPSNQTMEFOISMI-UHFFFAOYSA-N
MW428.31 g/mol
LogP3.46
Rot. Bonds3

About 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate

4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate (PubChem CID 23036429) has the molecular formula C20H23Cl2NO5 and a molecular weight of 428.31 g/mol. Its IUPAC name is 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate.

Molecular Properties

Compound Name4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate
PubChem CID23036429
Molecular FormulaC20H23Cl2NO5
Molecular Weight428.31 g/mol
Exact Mass427.10
IUPAC Name4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate
SMILESClc1ccc(C(c2ccc(Cl)cc2)C2CCNCC2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C18H19Cl2N.C2H2O4.H2O/c19-16-5-1-13(2-6-16)18(15-9-11-21-12-10-15)14-3-7-17(20)8-4-14;3-1(4)2(5)6;/h1-8,15,18,21H,9-12H2;(H,3,4)(H,5,6);1H2
InChIKeyIPSNQTMEFOISMI-UHFFFAOYSA-N
XLogP3.46
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate?
The IUPAC name of 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate (CID 23036429) is 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate.
What is the SMILES notation for 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate?
The canonical SMILES for 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate is Clc1ccc(C(c2ccc(Cl)cc2)C2CCNCC2)cc1.O.O=C(O)C(=O)O.
What is the InChIKey of 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate?
The InChIKey is IPSNQTMEFOISMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N.C2H2O4.H2O/c19-16-5-1-13(2-6-16)18(15-9-11-21-12-10-15)14-3-7-17(20)8-4-14;3-1(4)2(5)6;/h1-8,15,18,21H,9-12H2;(H,3,4)(H,5,6);1H2.
What are the key properties of 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate?
4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate has a molecular weight of 428.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate is sourced from PubChem (CID 23036429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).