octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride

C25H39Cl2NO2 — CID 6445940

IUPACoctyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCOC(=O)C[N+]1(C/C=C/Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C25H39ClNO2.ClH/c1-2-3-4-5-6-14-21-29-25(28)22-27(18-11-7-12-19-27)20-13-10-16-23-15-8-9-17-24(23)26;/h8-10,13,15,17H,2-7,11-12,14,16,18-22H2,1H3;1H/q+1;/p-1/b13-10+;
InChIKeyVLLLVHYXPDHYCX-RSGUCCNWSA-M
MW456.50 g/mol
LogP3.35
Rot. Bonds13

About octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride

octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6445940) has the molecular formula C25H39Cl2NO2 and a molecular weight of 456.50 g/mol. Its IUPAC name is octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Nameoctyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6445940
Molecular FormulaC25H39Cl2NO2
Molecular Weight456.50 g/mol
Exact Mass455.24
IUPAC Nameoctyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCOC(=O)C[N+]1(C/C=C/Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C25H39ClNO2.ClH/c1-2-3-4-5-6-14-21-29-25(28)22-27(18-11-7-12-19-27)20-13-10-16-23-15-8-9-17-24(23)26;/h8-10,13,15,17H,2-7,11-12,14,16,18-22H2,1H3;1H/q+1;/p-1/b13-10+;
InChIKeyVLLLVHYXPDHYCX-RSGUCCNWSA-M
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1-(2-oxo-2-(3-phenylpropoxy)ethyl)piperidin-1-ium iodide
CID 16192815
N-(4-phenyl-3-methyl-2-butenyl)carbonylhydroxymethylpiperidinium chloride
CID 6441646
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, cyclohexyl ester
CID 6444868
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
Piperidinium, 1-(carboxymethyl)-1-(3-(o-chlorobenzyl)-2-butenyl)-, chloride, decyl ester
CID 6445833

Frequently Asked Questions

What is the IUPAC name of octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6445940) is octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCCOC(=O)C[N+]1(C/C=C/Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is VLLLVHYXPDHYCX-RSGUCCNWSA-M. The full InChI is InChI=1S/C25H39ClNO2.ClH/c1-2-3-4-5-6-14-21-29-25(28)22-27(18-11-7-12-19-27)20-13-10-16-23-15-8-9-17-24(23)26;/h8-10,13,15,17H,2-7,11-12,14,16,18-22H2,1H3;1H/q+1;/p-1/b13-10+;.
What are the key properties of octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 456.50 g/mol, XLogP of 3.35, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[1-[(E)-4-(2-chlorophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6445940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).