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

C26H41Cl2NO2 — CID 6446595

IUPACoctyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C26H41ClNO2.ClH/c1-3-4-5-6-7-13-20-30-26(29)22-28(17-11-8-12-18-28)19-16-23(2)21-24-14-9-10-15-25(24)27;/h9-10,14-16H,3-8,11-13,17-22H2,1-2H3;1H/q+1;/p-1/b23-16+;
InChIKeyCXSNFPIZQMKFJO-BVXBIMGVSA-M
MW470.53 g/mol
LogP3.74
Rot. Bonds13

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

octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6446595) has the molecular formula C26H41Cl2NO2 and a molecular weight of 470.53 g/mol. Its IUPAC name is octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Nameoctyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6446595
Molecular FormulaC26H41Cl2NO2
Molecular Weight470.53 g/mol
Exact Mass469.25
IUPAC Nameoctyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C26H41ClNO2.ClH/c1-3-4-5-6-7-13-20-30-26(29)22-28(17-11-8-12-18-28)19-16-23(2)21-24-14-9-10-15-25(24)27;/h9-10,14-16H,3-8,11-13,17-22H2,1-2H3;1H/q+1;/p-1/b23-16+;
InChIKeyCXSNFPIZQMKFJO-BVXBIMGVSA-M
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.74
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)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6446595) is octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is CXSNFPIZQMKFJO-BVXBIMGVSA-M. The full InChI is InChI=1S/C26H41ClNO2.ClH/c1-3-4-5-6-7-13-20-30-26(29)22-28(17-11-8-12-18-28)19-16-23(2)21-24-14-9-10-15-25(24)27;/h9-10,14-16H,3-8,11-13,17-22H2,1-2H3;1H/q+1;/p-1/b23-16+;.
What are the key properties of octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
octyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 470.53 g/mol, XLogP of 3.74, 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)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6446595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).