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

C28H46ClNO2 — CID 6445831

IUPACdecyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C28H46NO2.ClH/c1-3-4-5-6-7-8-9-16-23-31-28(30)25-29(20-14-11-15-21-29)22-19-26(2)24-27-17-12-10-13-18-27;/h10,12-13,17-19H,3-9,11,14-16,20-25H2,1-2H3;1H/q+1;/p-1/b26-19+;
InChIKeyIFFWEEFRODSOMP-MGXPCBRFSA-M
MW464.13 g/mol
LogP3.86
Rot. Bonds15

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

decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6445831) has the molecular formula C28H46ClNO2 and a molecular weight of 464.13 g/mol. Its IUPAC name is decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namedecyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6445831
Molecular FormulaC28H46ClNO2
Molecular Weight464.13 g/mol
Exact Mass463.32
IUPAC Namedecyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C28H46NO2.ClH/c1-3-4-5-6-7-8-9-16-23-31-28(30)25-29(20-14-11-15-21-29)22-19-26(2)24-27-17-12-10-13-18-27;/h10,12-13,17-19H,3-9,11,14-16,20-25H2,1-2H3;1H/q+1;/p-1/b26-19+;
InChIKeyIFFWEEFRODSOMP-MGXPCBRFSA-M
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.13
LogP ≤ 53.86
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
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
((Z)-3-Chloro-but-2-enyl)-dimethyl-phenethyloxycarbonylmethyl-ammonium
CID 16682240
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
3-Phenylpropyl pyrrolidin-1-ylacetate
CID 3713301
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

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6445831) is decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is IFFWEEFRODSOMP-MGXPCBRFSA-M. The full InChI is InChI=1S/C28H46NO2.ClH/c1-3-4-5-6-7-8-9-16-23-31-28(30)25-29(20-14-11-15-21-29)22-19-26(2)24-27-17-12-10-13-18-27;/h10,12-13,17-19H,3-9,11,14-16,20-25H2,1-2H3;1H/q+1;/p-1/b26-19+;.
What are the key properties of decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 464.13 g/mol, XLogP of 3.86, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6445831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).