(4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone

C21H24Cl2NO2+ — CID 10528457

IUPAC(4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone
SMILESCC[N+]1(C)CC[C@@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24Cl2NO2/c1-3-24(2)13-12-21(26,16-6-10-18(23)11-7-16)19(14-24)20(25)15-4-8-17(22)9-5-15/h4-11,19,26H,3,12-14H2,1-2H3/q+1/t19-,21+,24?/m0/s1
InChIKeyNAGNEDWJLLWFMD-WXFOFVMLSA-N
MW393.33 g/mol
LogP4.55
Rot. Bonds4

About (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone

(4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone (PubChem CID 10528457) has the molecular formula C21H24Cl2NO2+ and a molecular weight of 393.33 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone
PubChem CID10528457
Molecular FormulaC21H24Cl2NO2+
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC Name(4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone
SMILESCC[N+]1(C)CC[C@@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24Cl2NO2/c1-3-24(2)13-12-21(26,16-6-10-18(23)11-7-16)19(14-24)20(25)15-4-8-17(22)9-5-15/h4-11,19,26H,3,12-14H2,1-2H3/q+1/t19-,21+,24?/m0/s1
InChIKeyNAGNEDWJLLWFMD-WXFOFVMLSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone (CID 10528457) is (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone is CC[N+]1(C)CC[C@@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone?
The InChIKey is NAGNEDWJLLWFMD-WXFOFVMLSA-N. The full InChI is InChI=1S/C21H24Cl2NO2/c1-3-24(2)13-12-21(26,16-6-10-18(23)11-7-16)19(14-24)20(25)15-4-8-17(22)9-5-15/h4-11,19,26H,3,12-14H2,1-2H3/q+1/t19-,21+,24?/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone?
(4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone has a molecular weight of 393.33 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R,4S)-4-(4-chlorophenyl)-1-ethyl-4-hydroxy-1-methylpiperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 10528457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).