propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

C21H31Cl2NO2 — CID 6446587

IUPACpropyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C21H31ClNO2.ClH/c1-3-15-25-21(24)17-23(12-7-4-8-13-23)14-11-18(2)16-19-9-5-6-10-20(19)22;/h5-6,9-11H,3-4,7-8,12-17H2,1-2H3;1H/q+1;/p-1/b18-11+;
InChIKeyFTNRFTOOYFTAPG-NWBUNABESA-M
MW400.39 g/mol
LogP1.79
Rot. Bonds8

About propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6446587) has the molecular formula C21H31Cl2NO2 and a molecular weight of 400.39 g/mol. Its IUPAC name is propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namepropyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6446587
Molecular FormulaC21H31Cl2NO2
Molecular Weight400.39 g/mol
Exact Mass399.17
IUPAC Namepropyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C21H31ClNO2.ClH/c1-3-15-25-21(24)17-23(12-7-4-8-13-23)14-11-18(2)16-19-9-5-6-10-20(19)22;/h5-6,9-11H,3-4,7-8,12-17H2,1-2H3;1H/q+1;/p-1/b18-11+;
InChIKeyFTNRFTOOYFTAPG-NWBUNABESA-M
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Morpholine, 4-(o-chloro-alpha-methylbenzyl)-, hydrochloride
CID 3057359
Morpholine, 4-(1-(o-chlorophenyl)butyl)-, hydrochloride
CID 3057361
N-(4-phenyl-3-methyl-2-butenyl)carbonylhydroxymethylpiperidinium chloride
CID 6441646
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, methyl ester
CID 6444854
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, ethyl ester
CID 6444856
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, propyl ester
CID 6444858
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, butyl ester
CID 6444860
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, pentyl ester
CID 6444862
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, hexyl ester
CID 6444864
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, octyl ester
CID 6444866
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, heptyl ester
CID 6445829
Piperidinium, 1-(3-benzyl-2-butenyl)-1-(carboxymethyl)-, chloride, decyl ester
CID 6445831

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6446587) is propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is FTNRFTOOYFTAPG-NWBUNABESA-M. The full InChI is InChI=1S/C21H31ClNO2.ClH/c1-3-15-25-21(24)17-23(12-7-4-8-13-23)14-11-18(2)16-19-9-5-6-10-20(19)22;/h5-6,9-11H,3-4,7-8,12-17H2,1-2H3;1H/q+1;/p-1/b18-11+;.
What are the key properties of propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 400.39 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6446587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).