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

C24H37Cl2NO2 — CID 6446591

IUPAChexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C24H37ClNO2.ClH/c1-3-4-5-11-18-28-24(27)20-26(15-9-6-10-16-26)17-14-21(2)19-22-12-7-8-13-23(22)25;/h7-8,12-14H,3-6,9-11,15-20H2,1-2H3;1H/q+1;/p-1/b21-14+;
InChIKeyVTDZAHQBJBDRQK-UNLLECTCSA-M
MW442.47 g/mol
LogP2.96
Rot. Bonds11

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

hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6446591) has the molecular formula C24H37Cl2NO2 and a molecular weight of 442.47 g/mol. Its IUPAC name is hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namehexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6446591
Molecular FormulaC24H37Cl2NO2
Molecular Weight442.47 g/mol
Exact Mass441.22
IUPAC Namehexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C24H37ClNO2.ClH/c1-3-4-5-11-18-28-24(27)20-26(15-9-6-10-16-26)17-14-21(2)19-22-12-7-8-13-23(22)25;/h7-8,12-14H,3-6,9-11,15-20H2,1-2H3;1H/q+1;/p-1/b21-14+;
InChIKeyVTDZAHQBJBDRQK-UNLLECTCSA-M
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.96
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 hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6446591) is hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is VTDZAHQBJBDRQK-UNLLECTCSA-M. The full InChI is InChI=1S/C24H37ClNO2.ClH/c1-3-4-5-11-18-28-24(27)20-26(15-9-6-10-16-26)17-14-21(2)19-22-12-7-8-13-23(22)25;/h7-8,12-14H,3-6,9-11,15-20H2,1-2H3;1H/q+1;/p-1/b21-14+;.
What are the key properties of hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 442.47 g/mol, XLogP of 2.96, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6446591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).