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

C24H36ClNO2 — CID 6444868

IUPACcyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESC/C(=C\C[N+]1(CC(=O)OC2CCCCC2)CCCCC1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H36NO2.ClH/c1-21(19-22-11-5-2-6-12-22)15-18-25(16-9-4-10-17-25)20-24(26)27-23-13-7-3-8-14-23;/h2,5-6,11-12,15,23H,3-4,7-10,13-14,16-20H2,1H3;1H/q+1;/p-1/b21-15+;
InChIKeyITWCFMNRUBTCRX-NEMIEIFKSA-M
MW406.01 g/mol
LogP2.06
Rot. Bonds7

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

cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6444868) has the molecular formula C24H36ClNO2 and a molecular weight of 406.01 g/mol. Its IUPAC name is cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namecyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6444868
Molecular FormulaC24H36ClNO2
Molecular Weight406.01 g/mol
Exact Mass405.24
IUPAC Namecyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESC/C(=C\C[N+]1(CC(=O)OC2CCCCC2)CCCCC1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H36NO2.ClH/c1-21(19-22-11-5-2-6-12-22)15-18-25(16-9-4-10-17-25)20-24(26)27-23-13-7-3-8-14-23;/h2,5-6,11-12,15,23H,3-4,7-10,13-14,16-20H2,1H3;1H/q+1;/p-1/b21-15+;
InChIKeyITWCFMNRUBTCRX-NEMIEIFKSA-M
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.01
LogP ≤ 52.06
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

3-Phenylpropyl morpholin-4-ylacetate
CID 658343
3-Phenylpropyl 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
CID 9551070
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
Acetic acid 1-(4-phenyl-piperidin-1-ylmethyl)-propyl ester
CID 15925889
methyl 2-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]acetate
CID 76314848
Benzyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium bromide
CID 137635292
4-Methyl-4-(3-p-tolyl-propoxycarbonylmethyl)-morpholin-4-ium
CID 9550596
1-Methyl-1-(2-oxo-2-(3-phenylpropoxy)ethyl)piperidin-1-ium iodide
CID 16192815
1-(Piperidin-1-yl)propan-2-yl 3-phenylpropanoate
CID 2930161
1-(Morpholin-4-yl)propan-2-yl 3-phenylpropanoate
CID 3151282
1-Piperidin-1-ylpropan-2-yl 3-phenylpropanoate;hydrochloride
CID 2930160

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6444868) is cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is C/C(=C\C[N+]1(CC(=O)OC2CCCCC2)CCCCC1)Cc1ccccc1.[Cl-].
What is the InChIKey of cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is ITWCFMNRUBTCRX-NEMIEIFKSA-M. The full InChI is InChI=1S/C24H36NO2.ClH/c1-21(19-22-11-5-2-6-12-22)15-18-25(16-9-4-10-17-25)20-24(26)27-23-13-7-3-8-14-23;/h2,5-6,11-12,15,23H,3-4,7-10,13-14,16-20H2,1H3;1H/q+1;/p-1/b21-15+;.
What are the key properties of cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 406.01 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6444868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).