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

C24H38ClNO2 — CID 6444864

IUPAChexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C24H38NO2.ClH/c1-3-4-5-12-19-27-24(26)21-25(16-10-7-11-17-25)18-15-22(2)20-23-13-8-6-9-14-23;/h6,8-9,13-15H,3-5,7,10-12,16-21H2,1-2H3;1H/q+1;/p-1/b22-15+;
InChIKeyVPYWBZOJWQNKNC-WXXHTBLMSA-M
MW408.03 g/mol
LogP2.30
Rot. Bonds11

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

hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6444864) has the molecular formula C24H38ClNO2 and a molecular weight of 408.03 g/mol. Its IUPAC name is hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namehexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6444864
Molecular FormulaC24H38ClNO2
Molecular Weight408.03 g/mol
Exact Mass407.26
IUPAC Namehexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C24H38NO2.ClH/c1-3-4-5-12-19-27-24(26)21-25(16-10-7-11-17-25)18-15-22(2)20-23-13-8-6-9-14-23;/h6,8-9,13-15H,3-5,7,10-12,16-21H2,1-2H3;1H/q+1;/p-1/b22-15+;
InChIKeyVPYWBZOJWQNKNC-WXXHTBLMSA-M
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.03
LogP ≤ 52.30
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

Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
3-Phenylpropyl morpholin-4-ylacetate
CID 658343
3-Phenylpropyl 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
CID 9551070
1-Methyl-1-(3-phenyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004630
1-Methyl-1-(3-p-tolyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004738
1-Methyl-1-(2-oxo-2-(3-(p-tolyl)propoxy)ethyl)piperidin-1-ium iodide
CID 16192732
3-(4-Methylphenyl)propyl piperidin-1-ylacetate
CID 4169248
Ethyl (4-benzylpiperidin-1-yl)(oxo)acetate
CID 3912049
((Z)-3-Chloro-but-2-enyl)-dimethyl-phenethyloxycarbonylmethyl-ammonium
CID 16682240
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Diethyl benzyliminodiacetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6444864) is hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is VPYWBZOJWQNKNC-WXXHTBLMSA-M. The full InChI is InChI=1S/C24H38NO2.ClH/c1-3-4-5-12-19-27-24(26)21-25(16-10-7-11-17-25)18-15-22(2)20-23-13-8-6-9-14-23;/h6,8-9,13-15H,3-5,7,10-12,16-21H2,1-2H3;1H/q+1;/p-1/b22-15+;.
What are the key properties of hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
hexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 408.03 g/mol, XLogP of 2.30, 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)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6444864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).